(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate

C14H11ClN2O4S2 — CID 21150662

IUPAC(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
SMILESO=C(Nc1ccc(SSCl)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11ClN2O4S2/c15-23-22-13-7-3-11(4-8-13)16-14(18)21-9-10-1-5-12(6-2-10)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyWVQMFDJTTXQDCV-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.24
Rot. Bonds6

About (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate

(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate (PubChem CID 21150662) has the molecular formula C14H11ClN2O4S2 and a molecular weight of 370.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
PubChem CID21150662
Molecular FormulaC14H11ClN2O4S2
Molecular Weight370.84 g/mol
Exact Mass369.98
IUPAC Name(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
SMILESO=C(Nc1ccc(SSCl)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11ClN2O4S2/c15-23-22-13-7-3-11(4-8-13)16-14(18)21-9-10-1-5-12(6-2-10)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyWVQMFDJTTXQDCV-UHFFFAOYSA-N
XLogP5.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
butyl N-(4-nitrophenyl)carbamate
CID 522878
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801
benzyl N-(4-nitroanilino)carbamate
CID 101274161
N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide
CID 1262392
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate (CID 21150662) is (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate is O=C(Nc1ccc(SSCl)cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate?
The InChIKey is WVQMFDJTTXQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S2/c15-23-22-13-7-3-11(4-8-13)16-14(18)21-9-10-1-5-12(6-2-10)17(19)20/h1-8H,9H2,(H,16,18).
What are the key properties of (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate?
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate has a molecular weight of 370.84 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate is sourced from PubChem (CID 21150662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).