N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane

C16H19ClF3N3O3S2 — CID 159827438

IUPACN-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane
SMILESCC[C@H](CS(=O)(=O)c1cc(C(=O)Nc2ccnc(Cl)c2)n(C)c1)C(F)(F)F.S
InChIInChI=1S/C16H17ClF3N3O3S.H2S/c1-3-10(16(18,19)20)9-27(25,26)12-7-13(23(2)8-12)15(24)22-11-4-5-21-14(17)6-11;/h4-8,10H,3,9H2,1-2H3,(H,21,22,24);1H2/t10-;/m1./s1
InChIKeyNNAFVEGQPVPMKV-HNCPQSOCSA-N
MW457.93 g/mol
LogP3.80
Rot. Bonds6

About N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane

N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane (PubChem CID 159827438) has the molecular formula C16H19ClF3N3O3S2 and a molecular weight of 457.93 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane
PubChem CID159827438
Molecular FormulaC16H19ClF3N3O3S2
Molecular Weight457.93 g/mol
Exact Mass457.05
IUPAC NameN-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane
SMILESCC[C@H](CS(=O)(=O)c1cc(C(=O)Nc2ccnc(Cl)c2)n(C)c1)C(F)(F)F.S
InChIInChI=1S/C16H17ClF3N3O3S.H2S/c1-3-10(16(18,19)20)9-27(25,26)12-7-13(23(2)8-12)15(24)22-11-4-5-21-14(17)6-11;/h4-8,10H,3,9H2,1-2H3,(H,21,22,24);1H2/t10-;/m1./s1
InChIKeyNNAFVEGQPVPMKV-HNCPQSOCSA-N
XLogP3.80
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butan-2-ylsulfamoyl)-N-(2-chloro-4-pyridinyl)-3-fluoro-1-methylpyrrole-2-carboxamide
CID 135359271
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
CID 152808936
3-chloro-N-(2-chloro-4-pyridinyl)-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302349
N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
CID 160574461
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
3-chloro-N-(2-chloro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]sulfanylpyrrole-2-carboxamide
CID 144898818
3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123270381
N,N'-bis(2-chloro-4-pyridinyl)propanediamide
CID 86045636
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane?
The IUPAC name of N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane (CID 159827438) is N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane is CC[C@H](CS(=O)(=O)c1cc(C(=O)Nc2ccnc(Cl)c2)n(C)c1)C(F)(F)F.S.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane?
The InChIKey is NNAFVEGQPVPMKV-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3S.H2S/c1-3-10(16(18,19)20)9-27(25,26)12-7-13(23(2)8-12)15(24)22-11-4-5-21-14(17)6-11;/h4-8,10H,3,9H2,1-2H3,(H,21,22,24);1H2/t10-;/m1./s1.
What are the key properties of N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane?
N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane has a molecular weight of 457.93 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-1-methyl-4-[(2S)-2-(trifluoromethyl)butyl]sulfonylpyrrole-2-carboxamide;sulfane is sourced from PubChem (CID 159827438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).