[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate

C32H32N4O8S — CID 175083275

IUPAC[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate
SMILESNC(=O)OC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C32H32N4O8S/c33-32(38)44-30(20-24-13-15-26(16-14-24)43-22-25-10-5-2-6-11-25)31(37)35-45(41,42)27-17-18-28(29(21-27)36(39)40)34-19-7-12-23-8-3-1-4-9-23/h1-6,8-11,13-18,21,30,34H,7,12,19-20,22H2,(H2,33,38)(H,35,37)
InChIKeyWMUVGGNLPBRYNH-UHFFFAOYSA-N
MW632.70 g/mol
LogP4.73
Rot. Bonds15

About [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate

[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate (PubChem CID 175083275) has the molecular formula C32H32N4O8S and a molecular weight of 632.70 g/mol. Its IUPAC name is [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate
PubChem CID175083275
Molecular FormulaC32H32N4O8S
Molecular Weight632.70 g/mol
Exact Mass632.19
IUPAC Name[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate
SMILESNC(=O)OC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C32H32N4O8S/c33-32(38)44-30(20-24-13-15-26(16-14-24)43-22-25-10-5-2-6-11-25)31(37)35-45(41,42)27-17-18-28(29(21-27)36(39)40)34-19-7-12-23-8-3-1-4-9-23/h1-6,8-11,13-18,21,30,34H,7,12,19-20,22H2,(H2,33,38)(H,35,37)
InChIKeyWMUVGGNLPBRYNH-UHFFFAOYSA-N
XLogP4.73
TPSA179.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.70
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide
CID 162666585
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
CID 175075909
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one
CID 19381349
(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 102428389
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134142985
(2S)-2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one;hydrochloride
CID 67808775

Frequently Asked Questions

What is the IUPAC name of [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate?
The IUPAC name of [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate (CID 175083275) is [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate.
What is the SMILES notation for [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate?
The canonical SMILES for [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate is NC(=O)OC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate?
The InChIKey is WMUVGGNLPBRYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O8S/c33-32(38)44-30(20-24-13-15-26(16-14-24)43-22-25-10-5-2-6-11-25)31(37)35-45(41,42)27-17-18-28(29(21-27)36(39)40)34-19-7-12-23-8-3-1-4-9-23/h1-6,8-11,13-18,21,30,34H,7,12,19-20,22H2,(H2,33,38)(H,35,37).
What are the key properties of [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate?
[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate has a molecular weight of 632.70 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate is sourced from PubChem (CID 175083275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).