N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide

C30H33Cl2N3O4S — CID 43876576

IUPACN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-30(2,3)23-10-7-20(8-11-23)28(36)33-25-5-4-6-26(18-25)34-29(37)21-13-15-35(16-14-21)40(38,39)19-22-9-12-24(31)17-27(22)32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,33,36)(H,34,37)
InChIKeySAUSWCXAIPSUSO-UHFFFAOYSA-N
MW602.58 g/mol
LogP6.72
Rot. Bonds7

About N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 43876576) has the molecular formula C30H33Cl2N3O4S and a molecular weight of 602.58 g/mol. Its IUPAC name is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID43876576
Molecular FormulaC30H33Cl2N3O4S
Molecular Weight602.58 g/mol
Exact Mass601.16
IUPAC NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-30(2,3)23-10-7-20(8-11-23)28(36)33-25-5-4-6-26(18-25)34-29(37)21-13-15-35(16-14-21)40(38,39)19-22-9-12-24(31)17-27(22)32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,33,36)(H,34,37)
InChIKeySAUSWCXAIPSUSO-UHFFFAOYSA-N
XLogP6.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 94862217
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916601
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100674657
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99943045
N-(4-carbamoylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265573
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928055
N-(3-acetamidophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26114411
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(2-methylpropanoylamino)phenyl]piperidine-4-carboxamide
CID 39131366
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53283175
1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642504

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 43876576) is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)CC3)c2)cc1.
What is the InChIKey of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is SAUSWCXAIPSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4S/c1-30(2,3)23-10-7-20(8-11-23)28(36)33-25-5-4-6-26(18-25)34-29(37)21-13-15-35(16-14-21)40(38,39)19-22-9-12-24(31)17-27(22)32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 602.58 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 43876576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).