5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide

C16H22ClN3O2S — CID 42264048

IUPAC5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1cccn1C)N(C)C
InChIInChI=1S/C16H22ClN3O2S/c1-12-7-8-13(17)10-16(12)23(21,22)18-11-15(19(2)3)14-6-5-9-20(14)4/h5-10,15,18H,11H2,1-4H3/t15-/m1/s1
InChIKeyCQLVGYWRBXQYGP-OAHLLOKOSA-N
MW355.89 g/mol
LogP2.57
Rot. Bonds6

About 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide

5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 42264048) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID42264048
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1cccn1C)N(C)C
InChIInChI=1S/C16H22ClN3O2S/c1-12-7-8-13(17)10-16(12)23(21,22)18-11-15(19(2)3)14-6-5-9-20(14)4/h5-10,15,18H,11H2,1-4H3/t15-/m1/s1
InChIKeyCQLVGYWRBXQYGP-OAHLLOKOSA-N
XLogP2.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methoxybenzenesulfonamide
CID 93486044
2,5-dichloro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
CID 95982562
N'-(5-chloro-2-methylphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 42265452
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-fluorobenzenesulfonamide
CID 42263946
5-chloro-N-(2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 43502330
5-chloro-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120825383
5-chloro-2-methyl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 55100686
5-chloro-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659311
methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878708
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
2,5-dichloro-N-[(2S)-2-(dimethylamino)propyl]benzenesulfonamide
CID 34132352

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide (CID 42264048) is 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1cccn1C)N(C)C.
What is the InChIKey of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is CQLVGYWRBXQYGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-12-7-8-13(17)10-16(12)23(21,22)18-11-15(19(2)3)14-6-5-9-20(14)4/h5-10,15,18H,11H2,1-4H3/t15-/m1/s1.
What are the key properties of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 355.89 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 42264048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).