N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide

C21H22BrN3O4S — CID 31239856

IUPACN-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1)C1CC1
InChIInChI=1S/C21H22BrN3O4S/c22-17-4-2-6-19(14-17)30(28,29)25-11-9-24(10-12-25)21(27)16-3-1-5-18(13-16)23-20(26)15-7-8-15/h1-6,13-15H,7-12H2,(H,23,26)
InChIKeyYJBVAASXWRVXAH-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.94
Rot. Bonds5

About N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide

N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide (PubChem CID 31239856) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
PubChem CID31239856
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC NameN-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1)C1CC1
InChIInChI=1S/C21H22BrN3O4S/c22-17-4-2-6-19(14-17)30(28,29)25-11-9-24(10-12-25)21(27)16-3-1-5-18(13-16)23-20(26)15-7-8-15/h1-6,13-15H,7-12H2,(H,23,26)
InChIKeyYJBVAASXWRVXAH-UHFFFAOYSA-N
XLogP2.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 55634596
[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 26064816
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
N-(3-acetylphenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1327585
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872924
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
1-[3-(cyclopropanecarbonylamino)benzoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 31589377
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 46429907
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55344306
4-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672164
N-[3-[(3-bromophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35541087
1-(4-ethoxyphenyl)sulfonyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872943

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide (CID 31239856) is N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1)C1CC1.
What is the InChIKey of N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The InChIKey is YJBVAASXWRVXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c22-17-4-2-6-19(14-17)30(28,29)25-11-9-24(10-12-25)21(27)16-3-1-5-18(13-16)23-20(26)15-7-8-15/h1-6,13-15H,7-12H2,(H,23,26).
What are the key properties of N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide has a molecular weight of 492.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 31239856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).