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

C22H26ClN3O4S — CID 42934746

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC(c3ccc(Cl)cc3)C3CC3)CC2)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-30-19-8-10-20(11-9-19)31(28,29)26-14-12-25(13-15-26)22(27)24-21(16-2-3-16)17-4-6-18(23)7-5-17/h4-11,16,21H,2-3,12-15H2,1H3,(H,24,27)
InChIKeyBDATZSQQTOPYSP-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.52
Rot. Bonds6

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

N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 42934746) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID42934746
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC(c3ccc(Cl)cc3)C3CC3)CC2)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-30-19-8-10-20(11-9-19)31(28,29)26-14-12-25(13-15-26)22(27)24-21(16-2-3-16)17-4-6-18(23)7-5-17/h4-11,16,21H,2-3,12-15H2,1H3,(H,24,27)
InChIKeyBDATZSQQTOPYSP-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide
CID 41200236
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 42934750
(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
CID 126477379
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 39333172
4-(4-methoxyphenyl)sulfonyl-N-[(1R)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433764
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 45353380
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone
CID 56524614

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide (CID 42934746) is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(c3ccc(Cl)cc3)C3CC3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is BDATZSQQTOPYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-30-19-8-10-20(11-9-19)31(28,29)26-14-12-25(13-15-26)22(27)24-21(16-2-3-16)17-4-6-18(23)7-5-17/h4-11,16,21H,2-3,12-15H2,1H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide?
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 42934746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).