N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride

C20H27Cl2N3O2S — CID 44526718

IUPACN-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(CCN2CCC(N)CC2)cc1.Cl
InChIInChI=1S/C20H26ClN3O2S.ClH/c1-15-19(21)3-2-4-20(15)27(25,26)23-18-7-5-16(6-8-18)9-12-24-13-10-17(22)11-14-24;/h2-8,17,23H,9-14,22H2,1H3;1H
InChIKeyKXLHXCZVVISADR-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.84
Rot. Bonds6

About N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride

N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 44526718) has the molecular formula C20H27Cl2N3O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride
PubChem CID44526718
Molecular FormulaC20H27Cl2N3O2S
Molecular Weight444.43 g/mol
Exact Mass443.12
IUPAC NameN-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(CCN2CCC(N)CC2)cc1.Cl
InChIInChI=1S/C20H26ClN3O2S.ClH/c1-15-19(21)3-2-4-20(15)27(25,26)23-18-7-5-16(6-8-18)9-12-24-13-10-17(22)11-14-24;/h2-8,17,23H,9-14,22H2,1H3;1H
InChIKeyKXLHXCZVVISADR-UHFFFAOYSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride (CID 44526718) is N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(CCN2CCC(N)CC2)cc1.Cl.
What is the InChIKey of N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is KXLHXCZVVISADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S.ClH/c1-15-19(21)3-2-4-20(15)27(25,26)23-18-7-5-16(6-8-18)9-12-24-13-10-17(22)11-14-24;/h2-8,17,23H,9-14,22H2,1H3;1H.
What are the key properties of N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride?
N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 444.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminopiperidin-1-yl)ethyl]phenyl]-3-chloro-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 44526718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).