2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide

C29H28ClN5OS — CID 143877645

IUPAC2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide
SMILESCc1cccc(Cl)c1SNC(CCn1cccc1C#N)C(=O)N(C)Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C29H28ClN5OS/c1-21-7-3-12-26(30)28(21)37-33-27(13-16-35-15-6-11-25(35)18-31)29(36)34(2)20-22-8-4-9-23(17-22)24-10-5-14-32-19-24/h3-12,14-15,17,19,27,33H,13,16,20H2,1-2H3
InChIKeyGXTLJJWVWNCBEV-UHFFFAOYSA-N
MW530.10 g/mol
LogP6.10
Rot. Bonds10

About 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide

2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide (PubChem CID 143877645) has the molecular formula C29H28ClN5OS and a molecular weight of 530.10 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide
PubChem CID143877645
Molecular FormulaC29H28ClN5OS
Molecular Weight530.10 g/mol
Exact Mass529.17
IUPAC Name2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide
SMILESCc1cccc(Cl)c1SNC(CCn1cccc1C#N)C(=O)N(C)Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C29H28ClN5OS/c1-21-7-3-12-26(30)28(21)37-33-27(13-16-35-15-6-11-25(35)18-31)29(36)34(2)20-22-8-4-9-23(17-22)24-10-5-14-32-19-24/h3-12,14-15,17,19,27,33H,13,16,20H2,1-2H3
InChIKeyGXTLJJWVWNCBEV-UHFFFAOYSA-N
XLogP6.10
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.10
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 143877446
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
CID 58509042
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 58508988
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 58509000
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide
CID 58509095
N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide
CID 58509064
2-amino-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide;hydrochloride
CID 66989410
1,1,1-trifluoropropan-2-yl N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]carbamate
CID 135248757
N,2-dimethyl-3-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]propanamide
CID 75439559
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
3-chloro-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 62729041
2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide
CID 58508980

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide (CID 143877645) is 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide is Cc1cccc(Cl)c1SNC(CCn1cccc1C#N)C(=O)N(C)Cc1cccc(-c2cccnc2)c1.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide?
The InChIKey is GXTLJJWVWNCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5OS/c1-21-7-3-12-26(30)28(21)37-33-27(13-16-35-15-6-11-25(35)18-31)29(36)34(2)20-22-8-4-9-23(17-22)24-10-5-14-32-19-24/h3-12,14-15,17,19,27,33H,13,16,20H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide?
2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide has a molecular weight of 530.10 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide is sourced from PubChem (CID 143877645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).