N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide

C26H31N5O3S — CID 55488629

IUPACN,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C26H31N5O3S/c1-19-9-15-22(16-10-19)35(33,34)29(2)21-13-11-20(12-14-21)26(32)30-18-6-7-23(30)25-28-27-24-8-4-3-5-17-31(24)25/h9-16,23H,3-8,17-18H2,1-2H3
InChIKeyRXZBTLLAVJXIKA-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.12
Rot. Bonds5

About N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide

N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 55488629) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID55488629
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C26H31N5O3S/c1-19-9-15-22(16-10-19)35(33,34)29(2)21-13-11-20(12-14-21)26(32)30-18-6-7-23(30)25-28-27-24-8-4-3-5-17-31(24)25/h9-16,23H,3-8,17-18H2,1-2H3
InChIKeyRXZBTLLAVJXIKA-UHFFFAOYSA-N
XLogP4.12
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 95153294
N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 55388746
N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55488823
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
(6-ethoxy-3-pyridinyl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 52519858
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938502
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346
N-[4-(3-aminopiperidine-1-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119380856
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55618489

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (CID 55488629) is N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3c3nnc4n3CCCCC4)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is RXZBTLLAVJXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-19-9-15-22(16-10-19)35(33,34)29(2)21-13-11-20(12-14-21)26(32)30-18-6-7-23(30)25-28-27-24-8-4-3-5-17-31(24)25/h9-16,23H,3-8,17-18H2,1-2H3.
What are the key properties of N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 55488629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).