N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide

C23H28N4O4S — CID 59007103

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cn1
InChIInChI=1S/C23H28N4O4S/c1-15-13-27(14-16(2)25-15)19-7-9-22(30-4)20(11-19)26-32(28,29)23-10-6-18(12-24-23)21-8-5-17(3)31-21/h5-12,15-16,25-26H,13-14H2,1-4H3/t15-,16+
InChIKeySFTJLCAWCLWRGW-IYBDPMFKSA-N
MW456.57 g/mol
LogP3.65
Rot. Bonds6

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide (PubChem CID 59007103) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide
PubChem CID59007103
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cn1
InChIInChI=1S/C23H28N4O4S/c1-15-13-27(14-16(2)25-15)19-7-9-22(30-4)20(11-19)26-32(28,29)23-10-6-18(12-24-23)21-8-5-17(3)31-21/h5-12,15-16,25-26H,13-14H2,1-4H3/t15-,16+
InChIKeySFTJLCAWCLWRGW-IYBDPMFKSA-N
XLogP3.65
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide (CID 59007103) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cn1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide?
The InChIKey is SFTJLCAWCLWRGW-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-13-27(14-16(2)25-15)19-7-9-22(30-4)20(11-19)26-32(28,29)23-10-6-18(12-24-23)21-8-5-17(3)31-21/h5-12,15-16,25-26H,13-14H2,1-4H3/t15-,16+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 59007103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).