N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C30H33ClN2O4S — CID 99951227

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)c2)CC1
InChIInChI=1S/C30H33ClN2O4S/c1-20-14-16-33(17-15-20)38(36,37)25-12-13-27(31)26(19-25)29(35)32-24-7-5-6-22(18-24)28(34)21-8-10-23(11-9-21)30(2,3)4/h5-13,18-20H,14-17H2,1-4H3,(H,32,35)
InChIKeyITBSNSDCZPUHPA-UHFFFAOYSA-N
MW553.12 g/mol
LogP6.54
Rot. Bonds6

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 99951227) has the molecular formula C30H33ClN2O4S and a molecular weight of 553.12 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID99951227
Molecular FormulaC30H33ClN2O4S
Molecular Weight553.12 g/mol
Exact Mass552.18
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)c2)CC1
InChIInChI=1S/C30H33ClN2O4S/c1-20-14-16-33(17-15-20)38(36,37)25-12-13-27(31)26(19-25)29(35)32-24-7-5-6-22(18-24)28(34)21-8-10-23(11-9-21)30(2,3)4/h5-13,18-20H,14-17H2,1-4H3,(H,32,35)
InChIKeyITBSNSDCZPUHPA-UHFFFAOYSA-N
XLogP6.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.12
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-chloro-N-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591320
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
2-chloro-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882758
2-chloro-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 92684315
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55389012
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916601
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087816
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387444
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 99951227) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)c2)CC1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is ITBSNSDCZPUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O4S/c1-20-14-16-33(17-15-20)38(36,37)25-12-13-27(31)26(19-25)29(35)32-24-7-5-6-22(18-24)28(34)21-8-10-23(11-9-21)30(2,3)4/h5-13,18-20H,14-17H2,1-4H3,(H,32,35).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 553.12 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99951227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).