3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

C32H37F3N4O3S — CID 177006309

IUPAC3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)ccc(N3CC[C@@]4(CCC4N4CCC(C)(C)C4)C3)c2F)cc1
InChIInChI=1S/C32H37F3N4O3S/c1-31(2)15-17-38(20-31)26-13-14-32(26)16-18-37(21-32)25-12-11-24(33)30(29(25)35)43(40,41)39(28-6-4-5-27(34)36-28)19-22-7-9-23(42-3)10-8-22/h4-12,26H,13-21H2,1-3H3/t26?,32-/m0/s1
InChIKeyOSTZZPTWVQHPPR-AKWYTYQQSA-N
MW614.73 g/mol
LogP5.99
Rot. Bonds8

About 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 177006309) has the molecular formula C32H37F3N4O3S and a molecular weight of 614.73 g/mol. Its IUPAC name is 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID177006309
Molecular FormulaC32H37F3N4O3S
Molecular Weight614.73 g/mol
Exact Mass614.25
IUPAC Name3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)ccc(N3CC[C@@]4(CCC4N4CCC(C)(C)C4)C3)c2F)cc1
InChIInChI=1S/C32H37F3N4O3S/c1-31(2)15-17-38(20-31)26-13-14-32(26)16-18-37(21-32)25-12-11-24(33)30(29(25)35)43(40,41)39(28-6-4-5-27(34)36-28)19-22-7-9-23(42-3)10-8-22/h4-12,26H,13-21H2,1-3H3/t26?,32-/m0/s1
InChIKeyOSTZZPTWVQHPPR-AKWYTYQQSA-N
XLogP5.99
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006289
5-chloro-6-fluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 146421712
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide
CID 67051263
3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005875
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
2-(4-chlorophenyl)sulfonyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 34441922
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
4-chloro-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46021814
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605
2,6-difluoro-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9301888
1-[(2-fluorophenyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 46771784

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 177006309) is 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)ccc(N3CC[C@@]4(CCC4N4CCC(C)(C)C4)C3)c2F)cc1.
What is the InChIKey of 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is OSTZZPTWVQHPPR-AKWYTYQQSA-N. The full InChI is InChI=1S/C32H37F3N4O3S/c1-31(2)15-17-38(20-31)26-13-14-32(26)16-18-37(21-32)25-12-11-24(33)30(29(25)35)43(40,41)39(28-6-4-5-27(34)36-28)19-22-7-9-23(42-3)10-8-22/h4-12,26H,13-21H2,1-3H3/t26?,32-/m0/s1.
What are the key properties of 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 614.73 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 177006309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).