N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide

C18H19N3O7S — CID 16743178

IUPACN-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
SMILESCCC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7S/c1-3-16(22)12(2)18(13-8-10-14(11-9-13)20(23)24)19-29(27,28)17-7-5-4-6-15(17)21(25)26/h4-12,18-19H,3H2,1-2H3/t12-,18+/m0/s1
InChIKeyZLLRYWJRDNHHJN-KPZWWZAWSA-N
MW421.43 g/mol
LogP3.14
Rot. Bonds9

About N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide

N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide (PubChem CID 16743178) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
PubChem CID16743178
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC NameN-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
SMILESCCC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7S/c1-3-16(22)12(2)18(13-8-10-14(11-9-13)20(23)24)19-29(27,28)17-7-5-4-6-15(17)21(25)26/h4-12,18-19H,3H2,1-2H3/t12-,18+/m0/s1
InChIKeyZLLRYWJRDNHHJN-KPZWWZAWSA-N
XLogP3.14
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate
CID 177453840
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide (CID 16743178) is N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide is CCC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZLLRYWJRDNHHJN-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-3-16(22)12(2)18(13-8-10-14(11-9-13)20(23)24)19-29(27,28)17-7-5-4-6-15(17)21(25)26/h4-12,18-19H,3H2,1-2H3/t12-,18+/m0/s1.
What are the key properties of N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide?
N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide has a molecular weight of 421.43 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 16743178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).