N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

C21H27N3O5S — CID 163753613

IUPACN-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(O)C1(N)CC1c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O5S/c1-15(2)13-23(30(28,29)18-10-8-17(9-11-18)24(26)27)14-20(25)21(22)12-19(21)16-6-4-3-5-7-16/h3-11,15,19-20,25H,12-14,22H2,1-2H3
InChIKeyLSDIFAJZFZOXTE-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.49
Rot. Bonds9

About N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 163753613) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID163753613
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(O)C1(N)CC1c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O5S/c1-15(2)13-23(30(28,29)18-10-8-17(9-11-18)24(26)27)14-20(25)21(22)12-19(21)16-6-4-3-5-7-16/h3-11,15,19-20,25H,12-14,22H2,1-2H3
InChIKeyLSDIFAJZFZOXTE-UHFFFAOYSA-N
XLogP2.49
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985460
N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-(4-nitrophenyl)acetamide
CID 17311686
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide
CID 53237312
[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate
CID 118711965
N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972093
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
CID 43656191
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 163753613) is N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CN(CC(O)C1(N)CC1c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is LSDIFAJZFZOXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15(2)13-23(30(28,29)18-10-8-17(9-11-18)24(26)27)14-20(25)21(22)12-19(21)16-6-4-3-5-7-16/h3-11,15,19-20,25H,12-14,22H2,1-2H3.
What are the key properties of N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-amino-2-phenylcyclopropyl)-2-hydroxyethyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 163753613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).