N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide

C34H37FN4O7S3 — CID 69445654

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1F.COc1cc(-c2ccoc2)ccc1S(N)(=O)=O
InChIInChI=1S/C23H26FN3O3S2.C11H11NO4S/c1-15-13-27(14-16(2)25-15)18-7-8-19(24)20(12-18)26-32(28,29)23-9-6-17(11-21(23)30-3)22-5-4-10-31-22;1-15-10-6-8(9-4-5-16-7-9)2-3-11(10)17(12,13)14/h4-12,15-16,25-26H,13-14H2,1-3H3;2-7H,1H3,(H2,12,13,14)/t15-,16+;
InChIKeyDZLCIDIHJGSHOV-FAESNJTISA-N
MW728.89 g/mol
LogP6.15
Rot. Bonds9

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide (PubChem CID 69445654) has the molecular formula C34H37FN4O7S3 and a molecular weight of 728.89 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide
PubChem CID69445654
Molecular FormulaC34H37FN4O7S3
Molecular Weight728.89 g/mol
Exact Mass728.18
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1F.COc1cc(-c2ccoc2)ccc1S(N)(=O)=O
InChIInChI=1S/C23H26FN3O3S2.C11H11NO4S/c1-15-13-27(14-16(2)25-15)18-7-8-19(24)20(12-18)26-32(28,29)23-9-6-17(11-21(23)30-3)22-5-4-10-31-22;1-15-10-6-8(9-4-5-16-7-9)2-3-11(10)17(12,13)14/h4-12,15-16,25-26H,13-14H2,1-3H3;2-7H,1H3,(H2,12,13,14)/t15-,16+;
InChIKeyDZLCIDIHJGSHOV-FAESNJTISA-N
XLogP6.15
TPSA153.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-(3,5-dimethylpiperazin-1-yl)-2-fluorophenyl]-2-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 69195301
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69198105
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69197763
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-6-thiophen-2-ylpyridine-3-sulfonamide
CID 69195081
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633
N-[5-(3,5-dimethylpiperazin-1-yl)-2-ethoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69194399
4-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69197457
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-2-yl)-2-methylbenzenesulfonamide
CID 24803350
5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
CID 69195080
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 69196990
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide (CID 69445654) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide is COc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1F.COc1cc(-c2ccoc2)ccc1S(N)(=O)=O.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide?
The InChIKey is DZLCIDIHJGSHOV-FAESNJTISA-N. The full InChI is InChI=1S/C23H26FN3O3S2.C11H11NO4S/c1-15-13-27(14-16(2)25-15)18-7-8-19(24)20(12-18)26-32(28,29)23-9-6-17(11-21(23)30-3)22-5-4-10-31-22;1-15-10-6-8(9-4-5-16-7-9)2-3-11(10)17(12,13)14/h4-12,15-16,25-26H,13-14H2,1-3H3;2-7H,1H3,(H2,12,13,14)/t15-,16+;.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide has a molecular weight of 728.89 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 69445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).