N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide

C23H28N4O3S2 — CID 69195371

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)s2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H28N4O3S2/c1-15-6-5-7-19(25-15)22-10-11-23(31-22)32(28,29)26-18-8-9-21(30-4)20(12-18)27-13-16(2)24-17(3)14-27/h5-12,16-17,24,26H,13-14H2,1-4H3/t16-,17+
InChIKeyWUCYMTCVPAIHGB-CALCHBBNSA-N
MW472.64 g/mol
LogP4.11
Rot. Bonds6

About N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide

N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide (PubChem CID 69195371) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide
PubChem CID69195371
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)s2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H28N4O3S2/c1-15-6-5-7-19(25-15)22-10-11-23(31-22)32(28,29)26-18-8-9-21(30-4)20(12-18)27-13-16(2)24-17(3)14-27/h5-12,16-17,24,26H,13-14H2,1-4H3/t16-,17+
InChIKeyWUCYMTCVPAIHGB-CALCHBBNSA-N
XLogP4.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide (CID 69195371) is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)s2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide?
The InChIKey is WUCYMTCVPAIHGB-CALCHBBNSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-15-6-5-7-19(25-15)22-10-11-23(31-22)32(28,29)26-18-8-9-21(30-4)20(12-18)27-13-16(2)24-17(3)14-27/h5-12,16-17,24,26H,13-14H2,1-4H3/t16-,17+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide?
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide has a molecular weight of 472.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide is sourced from PubChem (CID 69195371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).