4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide

C20H22ClN3O3S — CID 141117901

IUPAC4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide
SMILESO=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O3S/c21-17-8-4-7-16(13-17)20(25)23-9-11-24(12-10-23)28(26,27)22-19-14-18(19)15-5-2-1-3-6-15/h1-8,13,18-19,22H,9-12,14H2/t18-,19+/m0/s1
InChIKeyPEKCIQTUBREDET-RBUKOAKNSA-N
MW419.93 g/mol
LogP2.49
Rot. Bonds5

About 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide

4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide (PubChem CID 141117901) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide
PubChem CID141117901
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide
SMILESO=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O3S/c21-17-8-4-7-16(13-17)20(25)23-9-11-24(12-10-23)28(26,27)22-19-14-18(19)15-5-2-1-3-6-15/h1-8,13,18-19,22H,9-12,14H2/t18-,19+/m0/s1
InChIKeyPEKCIQTUBREDET-RBUKOAKNSA-N
XLogP2.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692937
(3-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181358
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
N-cyclopentyl-4-(3-methylbenzoyl)piperazine-1-sulfonamide
CID 110632659
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
1-(3-chlorobenzoyl)-4-(dimethylsulfamoylamino)piperidine
CID 110821024
(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
CID 102020263
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
CID 26905522
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
(3-chlorophenyl)-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 31833564
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide?
The IUPAC name of 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide (CID 141117901) is 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide is O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide?
The InChIKey is PEKCIQTUBREDET-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c21-17-8-4-7-16(13-17)20(25)23-9-11-24(12-10-23)28(26,27)22-19-14-18(19)15-5-2-1-3-6-15/h1-8,13,18-19,22H,9-12,14H2/t18-,19+/m0/s1.
What are the key properties of 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide?
4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide has a molecular weight of 419.93 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide is sourced from PubChem (CID 141117901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).