prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate

C13H17N3O6S — CID 10497545

IUPACprop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
SMILESC=CCOC(=O)NCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6S/c1-2-10-22-13(17)14-8-5-9-15-23(20,21)12-7-4-3-6-11(12)16(18)19/h2-4,6-7,15H,1,5,8-10H2,(H,14,17)
InChIKeyINKIDQWOEVNHHA-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.18
Rot. Bonds9

About prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate

prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate (PubChem CID 10497545) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
PubChem CID10497545
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Nameprop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
SMILESC=CCOC(=O)NCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6S/c1-2-10-22-13(17)14-8-5-9-15-23(20,21)12-7-4-3-6-11(12)16(18)19/h2-4,6-7,15H,1,5,8-10H2,(H,14,17)
InChIKeyINKIDQWOEVNHHA-UHFFFAOYSA-N
XLogP1.18
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
2-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]pentanamide
CID 119329237
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate (CID 10497545) is prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate is C=CCOC(=O)NCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate?
The InChIKey is INKIDQWOEVNHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-2-10-22-13(17)14-8-5-9-15-23(20,21)12-7-4-3-6-11(12)16(18)19/h2-4,6-7,15H,1,5,8-10H2,(H,14,17).
What are the key properties of prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate?
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate has a molecular weight of 343.36 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate is sourced from PubChem (CID 10497545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).