N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide

C13H15N3O7S2 — CID 151221766

IUPACN-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide
SMILESO=C=NS(=O)(=O)N(C1CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O7S2/c17-10-14-25(22,23)16(12-4-2-1-3-5-12)24(20,21)13-8-6-11(7-9-13)15(18)19/h6-9,12H,1-5H2
InChIKeyNMLBWGLUZWGASS-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.50
Rot. Bonds6

About N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide

N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide (PubChem CID 151221766) has the molecular formula C13H15N3O7S2 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide
PubChem CID151221766
Molecular FormulaC13H15N3O7S2
Molecular Weight389.41 g/mol
Exact Mass389.04
IUPAC NameN-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide
SMILESO=C=NS(=O)(=O)N(C1CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O7S2/c17-10-14-25(22,23)16(12-4-2-1-3-5-12)24(20,21)13-8-6-11(7-9-13)15(18)19/h6-9,12H,1-5H2
InChIKeyNMLBWGLUZWGASS-UHFFFAOYSA-N
XLogP1.50
TPSA144.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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

N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
N-[(2Z)-cyclooct-2-en-1-yl]-N-(3-iodoprop-2-ynyl)-4-nitrobenzenesulfonamide
CID 132565227
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
CID 64644932
2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64692024
2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691417
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
N-cyclohexyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 1165204
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide (CID 151221766) is N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide is O=C=NS(=O)(=O)N(C1CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide?
The InChIKey is NMLBWGLUZWGASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7S2/c17-10-14-25(22,23)16(12-4-2-1-3-5-12)24(20,21)13-8-6-11(7-9-13)15(18)19/h6-9,12H,1-5H2.
What are the key properties of N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide?
N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide has a molecular weight of 389.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-isocyanatosulfonyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 151221766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).