N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide

C45H53N9O7S2 — CID 161368671

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)nc1.COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H27N5O3S.C22H26N4O4S/c1-16-14-28(15-17(2)26-16)19-7-10-22(31-3)21(13-19)27-32(29,30)20-8-5-18(6-9-20)23-24-11-4-12-25-23;1-15-13-26(14-16(2)24-15)17-6-9-21(29-3)20(11-17)25-31(27,28)18-7-8-19(23-12-18)22-5-4-10-30-22/h4-13,16-17,26-27H,14-15H2,1-3H3;4-12,15-16,24-25H,13-14H2,1-3H3/t16-,17+;15-,16+
InChIKeyVQEBRFPVXWUQAT-ATNWJTOTSA-N
MW896.11 g/mol
LogP6.48
Rot. Bonds12

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 161368671) has the molecular formula C45H53N9O7S2 and a molecular weight of 896.11 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
PubChem CID161368671
Molecular FormulaC45H53N9O7S2
Molecular Weight896.11 g/mol
Exact Mass895.35
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)nc1.COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H27N5O3S.C22H26N4O4S/c1-16-14-28(15-17(2)26-16)19-7-10-22(31-3)21(13-19)27-32(29,30)20-8-5-18(6-9-20)23-24-11-4-12-25-23;1-15-13-26(14-16(2)24-15)17-6-9-21(29-3)20(11-17)25-31(27,28)18-7-8-19(23-12-18)22-5-4-10-30-22/h4-13,16-17,26-27H,14-15H2,1-3H3;4-12,15-16,24-25H,13-14H2,1-3H3/t16-,17+;15-,16+
InChIKeyVQEBRFPVXWUQAT-ATNWJTOTSA-N
XLogP6.48
TPSA193.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.11
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
CID 142687146
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-6-thiophen-2-ylpyridine-3-sulfonamide
CID 69195081
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-2-yl)-2-methylbenzenesulfonamide
CID 24803350
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-7-(furan-2-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11547550
4-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide
CID 69196553
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 69196990
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-methyl-4-(5-methylthiophen-2-yl)benzenesulfonamide
CID 69195885
N-[5-(3,5-dimethylpiperazin-1-yl)-2-ethoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69194399
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-methyl-4-thiophen-3-ylbenzenesulfonamide
CID 69197149

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide (CID 161368671) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)nc1.COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is VQEBRFPVXWUQAT-ATNWJTOTSA-N. The full InChI is InChI=1S/C23H27N5O3S.C22H26N4O4S/c1-16-14-28(15-17(2)26-16)19-7-10-22(31-3)21(13-19)27-32(29,30)20-8-5-18(6-9-20)23-24-11-4-12-25-23;1-15-13-26(14-16(2)24-15)17-6-9-21(29-3)20(11-17)25-31(27,28)18-7-8-19(23-12-18)22-5-4-10-30-22/h4-13,16-17,26-27H,14-15H2,1-3H3;4-12,15-16,24-25H,13-14H2,1-3H3/t16-,17+;15-,16+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 896.11 g/mol, XLogP of 6.48, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 161368671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).