4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C25H29N5O4S — CID 41251114

IUPAC4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H29N5O4S/c31-25(18-10-12-22(13-11-18)35(32,33)26-17-21-8-5-15-34-21)27-20-7-4-6-19(16-20)24-29-28-23-9-2-1-3-14-30(23)24/h4,6-7,10-13,16,21,26H,1-3,5,8-9,14-15,17H2,(H,27,31)/t21-/m0/s1
InChIKeyBCFPDRJQEQIVBV-NRFANRHFSA-N
MW495.61 g/mol
LogP3.38
Rot. Bonds7

About 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 41251114) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID41251114
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H29N5O4S/c31-25(18-10-12-22(13-11-18)35(32,33)26-17-21-8-5-15-34-21)27-20-7-4-6-19(16-20)24-29-28-23-9-2-1-3-14-30(23)24/h4,6-7,10-13,16,21,26H,1-3,5,8-9,14-15,17H2,(H,27,31)/t21-/m0/s1
InChIKeyBCFPDRJQEQIVBV-NRFANRHFSA-N
XLogP3.38
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 41119372
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109060029
N-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55849060
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
4-(2-oxoimidazolidin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 134055641
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2450679

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 41251114) is 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is BCFPDRJQEQIVBV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O4S/c31-25(18-10-12-22(13-11-18)35(32,33)26-17-21-8-5-15-34-21)27-20-7-4-6-19(16-20)24-29-28-23-9-2-1-3-14-30(23)24/h4,6-7,10-13,16,21,26H,1-3,5,8-9,14-15,17H2,(H,27,31)/t21-/m0/s1.
What are the key properties of 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 495.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 41251114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).