2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide

C22H25ClN4O4S — CID 24969201

IUPAC2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1Cl
InChIInChI=1S/C22H25ClN4O4S/c1-14-11-27(12-15(2)24-14)21-7-5-19(30-3)22(25-21)26-32(28,29)20-6-4-16(10-18(20)23)17-8-9-31-13-17/h4-10,13-15,24H,11-12H2,1-3H3,(H,25,26)/t14-,15+
InChIKeyGOCUVVZJUYKPIO-GASCZTMLSA-N
MW476.99 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide

2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide (PubChem CID 24969201) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide
PubChem CID24969201
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1Cl
InChIInChI=1S/C22H25ClN4O4S/c1-14-11-27(12-15(2)24-14)21-7-5-19(30-3)22(25-21)26-32(28,29)20-6-4-16(10-18(20)23)17-8-9-31-13-17/h4-10,13-15,24H,11-12H2,1-3H3,(H,25,26)/t14-,15+
InChIKeyGOCUVVZJUYKPIO-GASCZTMLSA-N
XLogP3.99
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide (CID 24969201) is 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1Cl.
What is the InChIKey of 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide?
The InChIKey is GOCUVVZJUYKPIO-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-14-11-27(12-15(2)24-14)21-7-5-19(30-3)22(25-21)26-32(28,29)20-6-4-16(10-18(20)23)17-8-9-31-13-17/h4-10,13-15,24H,11-12H2,1-3H3,(H,25,26)/t14-,15+.
What are the key properties of 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide?
2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide has a molecular weight of 476.99 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-4-(furan-3-yl)benzenesulfonamide is sourced from PubChem (CID 24969201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).