N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide

C18H22N2O4S — CID 38020360

IUPACN-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCC(C)C[C@@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-14(2)11-18(16-8-4-3-5-9-16)19-25(23,24)13-15-7-6-10-17(12-15)20(21)22/h3-10,12,14,18-19H,11,13H2,1-2H3/t18-/m1/s1
InChIKeySLAZCOJPYCUTLO-GOSISDBHSA-N
MW362.45 g/mol
LogP3.80
Rot. Bonds8

About N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide

N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 38020360) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
PubChem CID38020360
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCC(C)C[C@@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-14(2)11-18(16-8-4-3-5-9-16)19-25(23,24)13-15-7-6-10-17(12-15)20(21)22/h3-10,12,14,18-19H,11,13H2,1-2H3/t18-/m1/s1
InChIKeySLAZCOJPYCUTLO-GOSISDBHSA-N
XLogP3.80
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
CID 75431498
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 55598670
1-(4-chlorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]methanesulfonamide
CID 92646316
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92677491
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
1-(3-aminophenyl)-N-(1-phenylpropyl)methanesulfonamide
CID 62305717
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
1-(3-chlorophenyl)-N-[(1R)-1-phenylpropyl]methanesulfonamide
CID 92685740

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide (CID 38020360) is N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide is CC(C)C[C@@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is SLAZCOJPYCUTLO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-14(2)11-18(16-8-4-3-5-9-16)19-25(23,24)13-15-7-6-10-17(12-15)20(21)22/h3-10,12,14,18-19H,11,13H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide?
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 362.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 38020360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).