4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide

C31H35FN4O5S — CID 123709682

IUPAC4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)C(C)N(S(=O)(=O)c1ccccc1)CCCN(C(=O)Nc1ccccc1F)CC3
InChIInChI=1S/C31H35FN4O5S/c1-21-26(20-37)30-25(24-14-13-22(41-2)19-29(24)33-30)15-18-35(31(38)34-28-12-7-6-11-27(28)32)16-8-17-36(21)42(39,40)23-9-4-3-5-10-23/h3-7,9-14,19,21,26,33,37H,8,15-18,20H2,1-2H3,(H,34,38)
InChIKeyNVEXMBBRUVLUCT-UHFFFAOYSA-N
MW594.71 g/mol
LogP4.95
Rot. Bonds5

About 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide

4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide (PubChem CID 123709682) has the molecular formula C31H35FN4O5S and a molecular weight of 594.71 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
PubChem CID123709682
Molecular FormulaC31H35FN4O5S
Molecular Weight594.71 g/mol
Exact Mass594.23
IUPAC Name4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)C(C)N(S(=O)(=O)c1ccccc1)CCCN(C(=O)Nc1ccccc1F)CC3
InChIInChI=1S/C31H35FN4O5S/c1-21-26(20-37)30-25(24-14-13-22(41-2)19-29(24)33-30)15-18-35(31(38)34-28-12-7-6-11-27(28)32)16-8-17-36(21)42(39,40)23-9-4-3-5-10-23/h3-7,9-14,19,21,26,33,37H,8,15-18,20H2,1-2H3,(H,34,38)
InChIKeyNVEXMBBRUVLUCT-UHFFFAOYSA-N
XLogP4.95
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
CID 123721845
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764767
N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 123983407
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764878
N-(2-fluoro-5-methoxyphenyl)azepane-1-carboxamide
CID 115687770
cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone
CID 155070033
[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142475653
(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(morpholin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86763565
2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
N'-(2-fluorophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829719
N'-(2-fluorophenyl)-N-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195135
N'-(2-fluorophenyl)-N-[2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195131

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide (CID 123709682) is 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide is COc1ccc2c3c([nH]c2c1)C(CO)C(C)N(S(=O)(=O)c1ccccc1)CCCN(C(=O)Nc1ccccc1F)CC3.
What is the InChIKey of 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
The InChIKey is NVEXMBBRUVLUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O5S/c1-21-26(20-37)30-25(24-14-13-22(41-2)19-29(24)33-30)15-18-35(31(38)34-28-12-7-6-11-27(28)32)16-8-17-36(21)42(39,40)23-9-4-3-5-10-23/h3-7,9-14,19,21,26,33,37H,8,15-18,20H2,1-2H3,(H,34,38).
What are the key properties of 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide is sourced from PubChem (CID 123709682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).