N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

C26H35N3O6S2 — CID 98405237

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C26H35N3O6S2/c1-19-11-12-23(16-25(19)37(33,34)28-13-6-4-5-7-14-28)27-26(30)22-9-8-10-24(15-22)36(31,32)29-17-20(2)35-21(3)18-29/h8-12,15-16,20-21H,4-7,13-14,17-18H2,1-3H3,(H,27,30)/t20-,21-/m1/s1
InChIKeyYTDNTOGXAYJBND-NHCUHLMSSA-N
MW549.72 g/mol
LogP3.61
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 98405237) has the molecular formula C26H35N3O6S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID98405237
Molecular FormulaC26H35N3O6S2
Molecular Weight549.72 g/mol
Exact Mass549.20
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C26H35N3O6S2/c1-19-11-12-23(16-25(19)37(33,34)28-13-6-4-5-7-14-28)27-26(30)22-9-8-10-24(15-22)36(31,32)29-17-20(2)35-21(3)18-29/h8-12,15-16,20-21H,4-7,13-14,17-18H2,1-3H3,(H,27,30)/t20-,21-/m1/s1
InChIKeyYTDNTOGXAYJBND-NHCUHLMSSA-N
XLogP3.61
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41152859
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960229
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960227
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-(3-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40896256
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40855456
N-(3,5-dichlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 17432441
3-(methoxymethyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 33181811
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 98405237) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is YTDNTOGXAYJBND-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H35N3O6S2/c1-19-11-12-23(16-25(19)37(33,34)28-13-6-4-5-7-14-28)27-26(30)22-9-8-10-24(15-22)36(31,32)29-17-20(2)35-21(3)18-29/h8-12,15-16,20-21H,4-7,13-14,17-18H2,1-3H3,(H,27,30)/t20-,21-/m1/s1.
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 549.72 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 98405237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).