2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide

C33H39N5O4S — CID 110162459

IUPAC2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc5c(c4)nc(C)n5C)CC3)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C33H39N5O4S/c1-24-9-12-29(13-10-24)43(40,41)38-23-33(42-22-28(38)19-26-7-5-4-6-8-26)15-17-37(18-16-33)21-32(39)35-27-11-14-31-30(20-27)34-25(2)36(31)3/h4-14,20,28H,15-19,21-23H2,1-3H3,(H,35,39)/t28-/m1/s1
InChIKeyGIANINFQRBVKDL-MUUNZHRXSA-N
MW601.77 g/mol
LogP4.30
Rot. Bonds7

About 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide

2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide (PubChem CID 110162459) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
PubChem CID110162459
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc5c(c4)nc(C)n5C)CC3)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C33H39N5O4S/c1-24-9-12-29(13-10-24)43(40,41)38-23-33(42-22-28(38)19-26-7-5-4-6-8-26)15-17-37(18-16-33)21-32(39)35-27-11-14-31-30(20-27)34-25(2)36(31)3/h4-14,20,28H,15-19,21-23H2,1-3H3,(H,35,39)/t28-/m1/s1
InChIKeyGIANINFQRBVKDL-MUUNZHRXSA-N
XLogP4.30
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.77
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide
CID 110162261
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 110162591
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 110162348
2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 124951889
N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 125007599
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 110162609
2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 125011573
N-(1,2-dimethylbenzimidazol-5-yl)butanamide
CID 965373
N-(1,2-dimethylbenzimidazol-5-yl)-4-methylbenzamide
CID 711844
2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 124970835
2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 124993582
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide (CID 110162459) is 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide is Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc5c(c4)nc(C)n5C)CC3)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide?
The InChIKey is GIANINFQRBVKDL-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-24-9-12-29(13-10-24)43(40,41)38-23-33(42-22-28(38)19-26-7-5-4-6-8-26)15-17-37(18-16-33)21-32(39)35-27-11-14-31-30(20-27)34-25(2)36(31)3/h4-14,20,28H,15-19,21-23H2,1-3H3,(H,35,39)/t28-/m1/s1.
What are the key properties of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide?
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide has a molecular weight of 601.77 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide is sourced from PubChem (CID 110162459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).