N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide

C16H18ClN3O4S — CID 90190180

IUPACN-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([C@H](N)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C16H18ClN3O4S/c1-11-9-12(3-8-15(11)17)16(18)10-19(2)25(23,24)14-6-4-13(5-7-14)20(21)22/h3-9,16H,10,18H2,1-2H3/t16-/m1/s1
InChIKeyJKNYSSRRTNSBDO-MRXNPFEDSA-N
MW383.86 g/mol
LogP2.88
Rot. Bonds6

About N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide

N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 90190180) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID90190180
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC NameN-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([C@H](N)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C16H18ClN3O4S/c1-11-9-12(3-8-15(11)17)16(18)10-19(2)25(23,24)14-6-4-13(5-7-14)20(21)22/h3-9,16H,10,18H2,1-2H3/t16-/m1/s1
InChIKeyJKNYSSRRTNSBDO-MRXNPFEDSA-N
XLogP2.88
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66714340
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
4-chloro-N-(2-hydroxyethyl)-N,3-dimethylbenzenesulfonamide
CID 39363651
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide (CID 90190180) is N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide is Cc1cc([C@H](N)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is JKNYSSRRTNSBDO-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c1-11-9-12(3-8-15(11)17)16(18)10-19(2)25(23,24)14-6-4-13(5-7-14)20(21)22/h3-9,16H,10,18H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 383.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90190180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).