(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C19H21ClN2O4S — CID 100688213

IUPAC(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN2O4S/c1-14-3-6-16(7-4-14)27(24,25)22-11-9-21(10-12-22)19(23)15-5-8-18(26-2)17(20)13-15/h3-8,13H,9-12H2,1-2H3
InChIKeyLYNLSFHJBBLJIJ-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.80
Rot. Bonds4

About (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 100688213) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID100688213
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN2O4S/c1-14-3-6-16(7-4-14)27(24,25)22-11-9-21(10-12-22)19(23)15-5-8-18(26-2)17(20)13-15/h3-8,13H,9-12H2,1-2H3
InChIKeyLYNLSFHJBBLJIJ-UHFFFAOYSA-N
XLogP2.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
2-[2-methoxy-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]phenoxy]-1-morpholin-4-ylethanone
CID 25162377
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
N-[4-(aziridin-1-ylsulfonyl)phenyl]-3-chloro-4-methoxybenzamide
CID 155705982
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 32741288
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 100688213) is (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is LYNLSFHJBBLJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-14-3-6-16(7-4-14)27(24,25)22-11-9-21(10-12-22)19(23)15-5-8-18(26-2)17(20)13-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 408.91 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 100688213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).