2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide

C22H23ClN4O3S — CID 175276585

IUPAC2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)20(24)22(28)26-17-10-8-15(9-11-17)16-12-19(21(23)25-13-16)27-31(29,30)18-6-4-3-5-7-18/h3-14,20,27H,24H2,1-2H3,(H,26,28)
InChIKeyGLXQVOQYYBQGHF-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.12
Rot. Bonds7

About 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide

2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide (PubChem CID 175276585) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide
PubChem CID175276585
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)20(24)22(28)26-17-10-8-15(9-11-17)16-12-19(21(23)25-13-16)27-31(29,30)18-6-4-3-5-7-18/h3-14,20,27H,24H2,1-2H3,(H,26,28)
InChIKeyGLXQVOQYYBQGHF-UHFFFAOYSA-N
XLogP4.12
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
CID 119282611
5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-2-tert-butylpyridine-3-carboxamide
CID 174952677
5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 162647933
N-[2-chloro-5-(2,6-diaminopyrimidin-4-yl)-3-pyridinyl]benzenesulfonamide
CID 87554239
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-pyridin-4-ylquinazolin-2-yl]acetamide
CID 25144376
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
N-[5-(4-benzyl-3-oxoquinoxalin-6-yl)-2-chloro-3-pyridinyl]benzenesulfonamide
CID 59613730
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 87176825
[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]oxyboronic acid
CID 142785949
(2S)-2-(benzenesulfonamido)-N-phenylpropanamide
CID 41330853
N-[2-chloro-5-(5-phenylfuro[2,3-b]pyridin-3-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide
CID 71556566

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide (CID 175276585) is 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide is CC(C)C(N)C(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide?
The InChIKey is GLXQVOQYYBQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-14(2)20(24)22(28)26-17-10-8-15(9-11-17)16-12-19(21(23)25-13-16)27-31(29,30)18-6-4-3-5-7-18/h3-14,20,27H,24H2,1-2H3,(H,26,28).
What are the key properties of 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide?
2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide has a molecular weight of 458.97 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 175276585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).