N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

C20H22Cl2N2O3S — CID 52859988

IUPACN-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-7-9-16(10-8-14)28(26,27)23-12-15-4-3-11-24(13-15)20(25)17-5-2-6-18(21)19(17)22/h2,5-10,15,23H,3-4,11-13H2,1H3/t15-/m1/s1
InChIKeySHWSVIVPBDWJBU-OAHLLOKOSA-N
MW441.38 g/mol
LogP4.13
Rot. Bonds5

About N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 52859988) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID52859988
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC NameN-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-7-9-16(10-8-14)28(26,27)23-12-15-4-3-11-24(13-15)20(25)17-5-2-6-18(21)19(17)22/h2,5-10,15,23H,3-4,11-13H2,1H3/t15-/m1/s1
InChIKeySHWSVIVPBDWJBU-OAHLLOKOSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 76879503
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51889560
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 52859988) is N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cccc(Cl)c3Cl)C2)cc1.
What is the InChIKey of N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is SHWSVIVPBDWJBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-14-7-9-16(10-8-14)28(26,27)23-12-15-4-3-11-24(13-15)20(25)17-5-2-6-18(21)19(17)22/h2,5-10,15,23H,3-4,11-13H2,1H3/t15-/m1/s1.
What are the key properties of N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 441.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 52859988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).