N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide

C23H22ClF3N2O5S — CID 58482980

IUPACN-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(Cl)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C23H22ClF3N2O5S/c1-12(30)8-16-11-17(22(31)28-15-5-7-21(18(24)10-15)35(3,32)33)13(2)29(16)19-6-4-14(25)9-20(19)34-23(26)27/h4-7,9-12,23,30H,8H2,1-3H3,(H,28,31)/t12-/m0/s1
InChIKeyPGORMRWQGBWJCN-LBPRGKRZSA-N
MW530.95 g/mol
LogP4.76
Rot. Bonds8

About N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide

N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide (PubChem CID 58482980) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
PubChem CID58482980
Molecular FormulaC23H22ClF3N2O5S
Molecular Weight530.95 g/mol
Exact Mass530.09
IUPAC NameN-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(Cl)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C23H22ClF3N2O5S/c1-12(30)8-16-11-17(22(31)28-15-5-7-21(18(24)10-15)35(3,32)33)13(2)29(16)19-6-4-14(25)9-20(19)34-23(26)27/h4-7,9-12,23,30H,8H2,1-3H3,(H,28,31)/t12-/m0/s1
InChIKeyPGORMRWQGBWJCN-LBPRGKRZSA-N
XLogP4.76
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide (CID 58482980) is N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(Cl)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is PGORMRWQGBWJCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-12(30)8-16-11-17(22(31)28-15-5-7-21(18(24)10-15)35(3,32)33)13(2)29(16)19-6-4-14(25)9-20(19)34-23(26)27/h4-7,9-12,23,30H,8H2,1-3H3,(H,28,31)/t12-/m0/s1.
What are the key properties of N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 530.95 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58482980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).