N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide

C15H15ClN2O4S — CID 135062464

IUPACN-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-11-2-8-14(9-3-11)23(21,22)17-10-15(16)12-4-6-13(7-5-12)18(19)20/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyXPCLEILVMGHLGC-HNNXBMFYSA-N
MW354.82 g/mol
LogP3.16
Rot. Bonds6

About N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide

N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 135062464) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID135062464
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC NameN-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-11-2-8-14(9-3-11)23(21,22)17-10-15(16)12-4-6-13(7-5-12)18(19)20/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyXPCLEILVMGHLGC-HNNXBMFYSA-N
XLogP3.16
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide (CID 135062464) is N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H](Cl)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is XPCLEILVMGHLGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-11-2-8-14(9-3-11)23(21,22)17-10-15(16)12-4-6-13(7-5-12)18(19)20/h2-9,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide?
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 354.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135062464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).