(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate

C24H26N2O9S — CID 66574321

IUPAC(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C24H26N2O9S/c1-31-21-9-5-17(23(13-21)33-3)15-25(16-18-6-10-22(32-2)14-24(18)34-4)36(29,30)35-20-11-7-19(8-12-20)26(27)28/h5-14H,15-16H2,1-4H3
InChIKeyXEKCALSHSMSYBL-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.96
Rot. Bonds12

About (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate

(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate (PubChem CID 66574321) has the molecular formula C24H26N2O9S and a molecular weight of 518.54 g/mol. Its IUPAC name is (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
PubChem CID66574321
Molecular FormulaC24H26N2O9S
Molecular Weight518.54 g/mol
Exact Mass518.14
IUPAC Name(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C24H26N2O9S/c1-31-21-9-5-17(23(13-21)33-3)15-25(16-18-6-10-22(32-2)14-24(18)34-4)36(29,30)35-20-11-7-19(8-12-20)26(27)28/h5-14H,15-16H2,1-4H3
InChIKeyXEKCALSHSMSYBL-UHFFFAOYSA-N
XLogP3.96
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(4-hydroxyphenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574429
(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66573570
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
N-(2,4-dimethoxyphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100526233
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111297457
N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 18111743
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate?
The IUPAC name of (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate (CID 66574321) is (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate.
What is the SMILES notation for (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate?
The canonical SMILES for (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate?
The InChIKey is XEKCALSHSMSYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O9S/c1-31-21-9-5-17(23(13-21)33-3)15-25(16-18-6-10-22(32-2)14-24(18)34-4)36(29,30)35-20-11-7-19(8-12-20)26(27)28/h5-14H,15-16H2,1-4H3.
What are the key properties of (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate?
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate has a molecular weight of 518.54 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate is sourced from PubChem (CID 66574321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).