2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide

C18H21ClN2O2S2 — CID 69225823

IUPAC2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide
SMILESCN1CCC(Sc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C18H21ClN2O2S2/c1-21-12-10-16(11-13-21)24-15-8-6-14(7-9-15)20-25(22,23)18-5-3-2-4-17(18)19/h2-9,16,20H,10-13H2,1H3
InChIKeyGZMQKLMBLGPPSW-UHFFFAOYSA-N
MW396.97 g/mol
LogP4.33
Rot. Bonds5

About 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide

2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide (PubChem CID 69225823) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide
PubChem CID69225823
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC Name2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide
SMILESCN1CCC(Sc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C18H21ClN2O2S2/c1-21-12-10-16(11-13-21)24-15-8-6-14(7-9-15)20-25(22,23)18-5-3-2-4-17(18)19/h2-9,16,20H,10-13H2,1H3
InChIKeyGZMQKLMBLGPPSW-UHFFFAOYSA-N
XLogP4.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide (CID 69225823) is 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide is CN1CCC(Sc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is GZMQKLMBLGPPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-21-12-10-16(11-13-21)24-15-8-6-14(7-9-15)20-25(22,23)18-5-3-2-4-17(18)19/h2-9,16,20H,10-13H2,1H3.
What are the key properties of 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide?
2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 396.97 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(1-methylpiperidin-4-yl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 69225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).