N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide

C21H23ClFN3O3S — CID 42934750

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23ClFN3O3S/c22-17-8-6-16(7-9-17)20(15-4-5-15)24-21(27)25-10-12-26(13-11-25)30(28,29)19-3-1-2-18(23)14-19/h1-3,6-9,14-15,20H,4-5,10-13H2,(H,24,27)
InChIKeyZRYJECRGFPPBOW-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.65
Rot. Bonds5

About N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide

N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 42934750) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID42934750
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23ClFN3O3S/c22-17-8-6-16(7-9-17)20(15-4-5-15)24-21(27)25-10-12-26(13-11-25)30(28,29)19-3-1-2-18(23)14-19/h1-3,6-9,14-15,20H,4-5,10-13H2,(H,24,27)
InChIKeyZRYJECRGFPPBOW-UHFFFAOYSA-N
XLogP3.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-cyclopropyl(phenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41256126
4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide
CID 41200236
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 42934746
N-(4-chlorophenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27868228
4-(3-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]piperazine-1-carboxamide
CID 41256143
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
N-cyclohexyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 35398779
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 17427990
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41214790
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide (CID 42934750) is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide is O=C(NC(c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is ZRYJECRGFPPBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S/c22-17-8-6-16(7-9-17)20(15-4-5-15)24-21(27)25-10-12-26(13-11-25)30(28,29)19-3-1-2-18(23)14-19/h1-3,6-9,14-15,20H,4-5,10-13H2,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide?
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 42934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).