2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide

C18H20N4O9S2 — CID 177433554

IUPAC2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
SMILESCCC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O9S2/c1-3-15(23)18(20-33(30,31)17-11-7-5-9-14(17)22(26)27)12(2)19-32(28,29)16-10-6-4-8-13(16)21(24)25/h4-12,18-20H,3H2,1-2H3/t12-,18-/m1/s1
InChIKeySRVSYSVTUHKWAX-KZULUSFZSA-N
MW500.51 g/mol
LogP1.50
Rot. Bonds11

About 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide

2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide (PubChem CID 177433554) has the molecular formula C18H20N4O9S2 and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
PubChem CID177433554
Molecular FormulaC18H20N4O9S2
Molecular Weight500.51 g/mol
Exact Mass500.07
IUPAC Name2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
SMILESCCC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O9S2/c1-3-15(23)18(20-33(30,31)17-11-7-5-9-14(17)22(26)27)12(2)19-32(28,29)16-10-6-4-8-13(16)21(24)25/h4-12,18-20H,3H2,1-2H3/t12-,18-/m1/s1
InChIKeySRVSYSVTUHKWAX-KZULUSFZSA-N
XLogP1.50
TPSA195.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
CID 16743178
(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
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 2891907
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide (CID 177433554) is 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide is CCC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide?
The InChIKey is SRVSYSVTUHKWAX-KZULUSFZSA-N. The full InChI is InChI=1S/C18H20N4O9S2/c1-3-15(23)18(20-33(30,31)17-11-7-5-9-14(17)22(26)27)12(2)19-32(28,29)16-10-6-4-8-13(16)21(24)25/h4-12,18-20H,3H2,1-2H3/t12-,18-/m1/s1.
What are the key properties of 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide?
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide has a molecular weight of 500.51 g/mol, XLogP of 1.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide is sourced from PubChem (CID 177433554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).