[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate

C19H17N3O3S2 — CID 23508472

IUPAC[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate
SMILESN#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)Cc2cccs2)cc1
InChIInChI=1S/C19H17N3O3S2/c20-12-15-3-7-17(8-4-15)22(14-19-2-1-11-26-19)13-16-5-9-18(10-6-16)25-27(21,23)24/h1-11H,13-14H2,(H2,21,23,24)
InChIKeyKBORCUHDXYKWRB-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.41
Rot. Bonds7

About [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate

[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate (PubChem CID 23508472) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate
PubChem CID23508472
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate
SMILESN#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)Cc2cccs2)cc1
InChIInChI=1S/C19H17N3O3S2/c20-12-15-3-7-17(8-4-15)22(14-19-2-1-11-26-19)13-16-5-9-18(10-6-16)25-27(21,23)24/h1-11H,13-14H2,(H2,21,23,24)
InChIKeyKBORCUHDXYKWRB-UHFFFAOYSA-N
XLogP3.41
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
CID 51110960
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
3-(4-cyanophenyl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 31840668
4-cyano-N-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 30171718
1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 54559267
3-cyano-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9301891
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 9012728
1-(4-cyanophenyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 43242571
N-[(4-cyanophenyl)methyl]-N-propyl-3-thiophen-2-ylpropanamide
CID 52573104
2-(4-cyanophenoxy)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 51158213
N-[(4-cyanophenyl)methyl]-N-(2-methoxyphenyl)thiophene-2-sulfonamide
CID 2089335
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 47172039

Frequently Asked Questions

What is the IUPAC name of [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate?
The IUPAC name of [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate (CID 23508472) is [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate?
The canonical SMILES for [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate is N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)Cc2cccs2)cc1.
What is the InChIKey of [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate?
The InChIKey is KBORCUHDXYKWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c20-12-15-3-7-17(8-4-15)22(14-19-2-1-11-26-19)13-16-5-9-18(10-6-16)25-27(21,23)24/h1-11H,13-14H2,(H2,21,23,24).
What are the key properties of [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate?
[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate has a molecular weight of 399.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate is sourced from PubChem (CID 23508472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).