4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide

C18H27N5O2S — CID 95197728

IUPAC4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2nnc3n2CCNCC3)cc1
InChIInChI=1S/C18H27N5O2S/c1-13(2)12-16(18-21-20-17-8-9-19-10-11-23(17)18)22-26(24,25)15-6-4-14(3)5-7-15/h4-7,13,16,19,22H,8-12H2,1-3H3/t16-/m0/s1
InChIKeySHNVZVPQMVXIHA-INIZCTEOSA-N
MW377.51 g/mol
LogP1.80
Rot. Bonds6

About 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide

4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide (PubChem CID 95197728) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
PubChem CID95197728
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2nnc3n2CCNCC3)cc1
InChIInChI=1S/C18H27N5O2S/c1-13(2)12-16(18-21-20-17-8-9-19-10-11-23(17)18)22-26(24,25)15-6-4-14(3)5-7-15/h4-7,13,16,19,22H,8-12H2,1-3H3/t16-/m0/s1
InChIKeySHNVZVPQMVXIHA-INIZCTEOSA-N
XLogP1.80
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclopropane-1-carboxamide
CID 95215321
2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide
CID 95209044
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1,1-dioxothiane-4-carboxamide
CID 56706597
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 56701409
(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine
CID 97150422
N-[1-(furan-2-yl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 15174185
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110288420
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
N-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 35510552
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide (CID 95197728) is 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2nnc3n2CCNCC3)cc1.
What is the InChIKey of 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide?
The InChIKey is SHNVZVPQMVXIHA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-13(2)12-16(18-21-20-17-8-9-19-10-11-23(17)18)22-26(24,25)15-6-4-14(3)5-7-15/h4-7,13,16,19,22H,8-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide?
4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 95197728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).