4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

C16H18ClF3N4OS — CID 142392399

IUPAC4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCn1cc(NSNC(C)(C)C)c(Cl)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H18ClF3N4OS/c1-16(2,3)23-26-22-11-7-24(4)14(12(11)17)15(25)21-8-5-9(18)13(20)10(19)6-8/h5-7,22-23H,1-4H3,(H,21,25)
InChIKeyQNKAOHABLQLZBF-UHFFFAOYSA-N
MW406.86 g/mol
LogP4.71
Rot. Bonds5

About 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide

4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (PubChem CID 142392399) has the molecular formula C16H18ClF3N4OS and a molecular weight of 406.86 g/mol. Its IUPAC name is 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
PubChem CID142392399
Molecular FormulaC16H18ClF3N4OS
Molecular Weight406.86 g/mol
Exact Mass406.08
IUPAC Name4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
SMILESCn1cc(NSNC(C)(C)C)c(Cl)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H18ClF3N4OS/c1-16(2,3)23-26-22-11-7-24(4)14(12(11)17)15(25)21-8-5-9(18)13(20)10(19)6-8/h5-7,22-23H,1-4H3,(H,21,25)
InChIKeyQNKAOHABLQLZBF-UHFFFAOYSA-N
XLogP4.71
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 162608482
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
3-chloro-4-[(1,5-difluoro-3-methylpentan-3-yl)sulfamoylamino]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 142392406
4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid
CID 139471007
3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
CID 158870079
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
5-chloro-4-fluoro-2-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 169122460
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 126493638
2-amino-3,3,3-trifluoro-2-methyl-N-(3,4,5-trifluorophenyl)propanamide
CID 79811217
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide (CID 142392399) is 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is Cn1cc(NSNC(C)(C)C)c(Cl)c1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
The InChIKey is QNKAOHABLQLZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4OS/c1-16(2,3)23-26-22-11-7-24(4)14(12(11)17)15(25)21-8-5-9(18)13(20)10(19)6-8/h5-7,22-23H,1-4H3,(H,21,25).
What are the key properties of 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide?
4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide has a molecular weight of 406.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 142392399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).