N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

C16H15ClF5N3O3S — CID 121294880

IUPACN-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N[C@H](C)C(F)(F)F)cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)n1C
InChIInChI=1S/C16H15ClF5N3O3S/c1-7-13(29(27,28)24-8(2)16(20,21)22)6-12(25(7)3)15(26)23-9-4-10(17)14(19)11(18)5-9/h4-6,8,24H,1-3H3,(H,23,26)/t8-/m1/s1
InChIKeyWJQNMYJUKOFCJI-MRVPVSSYSA-N
MW459.82 g/mol
LogP3.75
Rot. Bonds5

About N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 121294880) has the molecular formula C16H15ClF5N3O3S and a molecular weight of 459.82 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID121294880
Molecular FormulaC16H15ClF5N3O3S
Molecular Weight459.82 g/mol
Exact Mass459.04
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N[C@H](C)C(F)(F)F)cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)n1C
InChIInChI=1S/C16H15ClF5N3O3S/c1-7-13(29(27,28)24-8(2)16(20,21)22)6-12(25(7)3)15(26)23-9-4-10(17)14(19)11(18)5-9/h4-6,8,24H,1-3H3,(H,23,26)/t8-/m1/s1
InChIKeyWJQNMYJUKOFCJI-MRVPVSSYSA-N
XLogP3.75
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.82
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294824
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294839
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
CID 121294979
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
1-(2,2-difluoroethyl)-N-[3-(difluoromethyl)-4-fluorophenyl]-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 178045885
3-chloro-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302158
1-methyl-N-(2,3,4-trifluorophenyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294965

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (CID 121294880) is N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N[C@H](C)C(F)(F)F)cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)n1C.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is WJQNMYJUKOFCJI-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15ClF5N3O3S/c1-7-13(29(27,28)24-8(2)16(20,21)22)6-12(25(7)3)15(26)23-9-4-10(17)14(19)11(18)5-9/h4-6,8,24H,1-3H3,(H,23,26)/t8-/m1/s1.
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 459.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 121294880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).