(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

C19H27N5O3S — CID 24676677

IUPAC(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H27N5O3S/c1-14(2)18(23-28(26,27)15-9-5-3-6-10-15)19(25)20-13-17-22-21-16-11-7-4-8-12-24(16)17/h3,5-6,9-10,14,18,23H,4,7-8,11-13H2,1-2H3,(H,20,25)/t18-/m0/s1
InChIKeyMTMUJNKUJOAUFF-SFHVURJKSA-N
MW405.52 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide (PubChem CID 24676677) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
PubChem CID24676677
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H27N5O3S/c1-14(2)18(23-28(26,27)15-9-5-3-6-10-15)19(25)20-13-17-22-21-16-11-7-4-8-12-24(16)17/h3,5-6,9-10,14,18,23H,4,7-8,11-13H2,1-2H3,(H,20,25)/t18-/m0/s1
InChIKeyMTMUJNKUJOAUFF-SFHVURJKSA-N
XLogP1.62
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide with MolForge

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Related Compounds

benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 51929791
N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30093794
(2R)-2-naphthalen-2-yloxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 97152164
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 78902535
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24646559
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 24504052
2-(benzenesulfonamido)-3-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 42925410
1-(2-methyl-1-thiophen-2-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083706
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide (CID 24676677) is (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The InChIKey is MTMUJNKUJOAUFF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-14(2)18(23-28(26,27)15-9-5-3-6-10-15)19(25)20-13-17-22-21-16-11-7-4-8-12-24(16)17/h3,5-6,9-10,14,18,23H,4,7-8,11-13H2,1-2H3,(H,20,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide has a molecular weight of 405.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide is sourced from PubChem (CID 24676677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).