[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C24H28N4O8S — CID 4840619

IUPAC[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C24H28N4O8S/c1-17-9-10-19(14-21(17)37(34,35)27-11-4-2-3-5-12-27)26-22(29)16-36-23(30)15-25-24(31)18-7-6-8-20(13-18)28(32)33/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,25,31)(H,26,29)
InChIKeyGAGHEUKNXRQNDJ-UHFFFAOYSA-N
MW532.58 g/mol
LogP2.38
Rot. Bonds9

About [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 4840619) has the molecular formula C24H28N4O8S and a molecular weight of 532.58 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID4840619
Molecular FormulaC24H28N4O8S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C24H28N4O8S/c1-17-9-10-19(14-21(17)37(34,35)27-11-4-2-3-5-12-27)26-22(29)16-36-23(30)15-25-24(31)18-7-6-8-20(13-18)28(32)33/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,25,31)(H,26,29)
InChIKeyGAGHEUKNXRQNDJ-UHFFFAOYSA-N
XLogP2.38
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline
CID 78836052
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843493
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932696

Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 4840619) is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is GAGHEUKNXRQNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O8S/c1-17-9-10-19(14-21(17)37(34,35)27-11-4-2-3-5-12-27)26-22(29)16-36-23(30)15-25-24(31)18-7-6-8-20(13-18)28(32)33/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,25,31)(H,26,29).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 532.58 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 4840619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).