(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide

C16H17N3O6S — CID 11111664

IUPAC(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
SMILESC[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17N3O6S/c1-12(16(20)17-21)18(26(24,25)14-8-3-2-4-9-14)11-13-7-5-6-10-15(13)19(22)23/h2-10,12,21H,11H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyQBYIMEIVWGWYFH-LBPRGKRZSA-N
MW379.39 g/mol
LogP1.68
Rot. Bonds7

About (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide

(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide (PubChem CID 11111664) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
PubChem CID11111664
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
SMILESC[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17N3O6S/c1-12(16(20)17-21)18(26(24,25)14-8-3-2-4-9-14)11-13-7-5-6-10-15(13)19(22)23/h2-10,12,21H,11H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyQBYIMEIVWGWYFH-LBPRGKRZSA-N
XLogP1.68
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 11090819
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
(2S)-N-hydroxy-2-[naphthalen-1-ylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 11732290
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanamide
CID 101015307
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856
3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107028
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 101015317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
The IUPAC name of (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide (CID 11111664) is (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
The canonical SMILES for (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide is C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
The InChIKey is QBYIMEIVWGWYFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-12(16(20)17-21)18(26(24,25)14-8-3-2-4-9-14)11-13-7-5-6-10-15(13)19(22)23/h2-10,12,21H,11H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide has a molecular weight of 379.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 11111664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).