(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide

C28H29Cl2N3O4S — CID 98055074

IUPAC(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H29Cl2N3O4S/c29-24-13-12-21(17-25(24)30)19-38(36,37)33-16-6-9-22(18-33)27(34)32-26-11-5-4-10-23(26)28(35)31-15-14-20-7-2-1-3-8-20/h1-5,7-8,10-13,17,22H,6,9,14-16,18-19H2,(H,31,35)(H,32,34)/t22-/m0/s1
InChIKeyDMHNGBIXDFIFBG-QFIPXVFZSA-N
MW574.53 g/mol
LogP5.15
Rot. Bonds9

About (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 98055074) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
PubChem CID98055074
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H29Cl2N3O4S/c29-24-13-12-21(17-25(24)30)19-38(36,37)33-16-6-9-22(18-33)27(34)32-26-11-5-4-10-23(26)28(35)31-15-14-20-7-2-1-3-8-20/h1-5,7-8,10-13,17,22H,6,9,14-16,18-19H2,(H,31,35)(H,32,34)/t22-/m0/s1
InChIKeyDMHNGBIXDFIFBG-QFIPXVFZSA-N
XLogP5.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923526
1-(4-chlorophenyl)sulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133189446
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 124561397
(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98055232
N-[2-(benzylcarbamoyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43923445
(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 1445004
N-(2-phenylethyl)-2-[[4-(piperidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 46763665
(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
1-ethylsulfonyl-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132660688
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 92641920
N-[2-(benzylcarbamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189444

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 98055074) is (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide is O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is DMHNGBIXDFIFBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c29-24-13-12-21(17-25(24)30)19-38(36,37)33-16-6-9-22(18-33)27(34)32-26-11-5-4-10-23(26)28(35)31-15-14-20-7-2-1-3-8-20/h1-5,7-8,10-13,17,22H,6,9,14-16,18-19H2,(H,31,35)(H,32,34)/t22-/m0/s1.
What are the key properties of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 98055074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).