N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide

C34H29ClF2N4O3S — CID 166346066

IUPACN-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1
InChIInChI=1S/C34H29ClF2N4O3S/c35-28-11-4-5-12-32(28)41(22-23-7-2-1-3-8-23)45(43,44)27-10-6-9-26(19-27)34(42)40-17-15-24(16-18-40)33-38-21-31(39-33)25-13-14-29(36)30(37)20-25/h1-14,19-21,24H,15-18,22H2,(H,38,39)
InChIKeyQMUVUUZPQSAKBU-UHFFFAOYSA-N
MW647.15 g/mol
LogP7.42
Rot. Bonds8

About N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide

N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 166346066) has the molecular formula C34H29ClF2N4O3S and a molecular weight of 647.15 g/mol. Its IUPAC name is N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID166346066
Molecular FormulaC34H29ClF2N4O3S
Molecular Weight647.15 g/mol
Exact Mass646.16
IUPAC NameN-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1
InChIInChI=1S/C34H29ClF2N4O3S/c35-28-11-4-5-12-32(28)41(22-23-7-2-1-3-8-23)45(43,44)27-10-6-9-26(19-27)34(42)40-17-15-24(16-18-40)33-38-21-31(39-33)25-13-14-29(36)30(37)20-25/h1-14,19-21,24H,15-18,22H2,(H,38,39)
InChIKeyQMUVUUZPQSAKBU-UHFFFAOYSA-N
XLogP7.42
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.15
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide (CID 166346066) is N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1.
What is the InChIKey of N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is QMUVUUZPQSAKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N4O3S/c35-28-11-4-5-12-32(28)41(22-23-7-2-1-3-8-23)45(43,44)27-10-6-9-26(19-27)34(42)40-17-15-24(16-18-40)33-38-21-31(39-33)25-13-14-29(36)30(37)20-25/h1-14,19-21,24H,15-18,22H2,(H,38,39).
What are the key properties of N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 647.15 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chlorophenyl)-3-[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166346066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).