N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide

C14H20N2O5S — CID 134883902

IUPACN-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](O)C2CCCCC2)cc1
InChIInChI=1S/C14H20N2O5S/c17-14(11-4-2-1-3-5-11)10-15-22(20,21)13-8-6-12(7-9-13)16(18)19/h6-9,11,14-15,17H,1-5,10H2/t14-/m1/s1
InChIKeyMAPJHZYHARWTJG-CQSZACIVSA-N
MW328.39 g/mol
LogP1.81
Rot. Bonds6

About N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide

N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide (PubChem CID 134883902) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide
PubChem CID134883902
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC NameN-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](O)C2CCCCC2)cc1
InChIInChI=1S/C14H20N2O5S/c17-14(11-4-2-1-3-5-11)10-15-22(20,21)13-8-6-12(7-9-13)16(18)19/h6-9,11,14-15,17H,1-5,10H2/t14-/m1/s1
InChIKeyMAPJHZYHARWTJG-CQSZACIVSA-N
XLogP1.81
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
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

o-Toluenesulfonamide, N-(2-hydroxyethyl)-4-nitro-
CID 3052696
(2R,3S)-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-isobutyl-4-nitrobenzenesulfonamide hydrochloride
CID 10276178
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide
CID 25263449
N-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 10112927
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 90154132
(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334875
N-[(2R)-2-(2-fluorophenyl)-1-hydroxypropan-2-yl]-4-nitrobenzenesulfonamide
CID 162419923
N-(1-hydroxybutan-2-yl)-4-nitrobenzenesulfonamide
CID 2838455
N-(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 22733781
4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765647
3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 91380763
3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 123179289

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide (CID 134883902) is N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](O)C2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide?
The InChIKey is MAPJHZYHARWTJG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20N2O5S/c17-14(11-4-2-1-3-5-11)10-15-22(20,21)13-8-6-12(7-9-13)16(18)19/h6-9,11,14-15,17H,1-5,10H2/t14-/m1/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide?
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 134883902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).