tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate

C24H27N3O4S3 — CID 87900359

IUPACtert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
SMILESCSc1sc(/N=C/NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2ccc(N)cc2C)c1
InChIInChI=1S/C24H27N3O4S3/c1-15-11-17(25)9-10-19(15)16-7-6-8-18(12-16)34(29,30)20-13-21(33-22(20)32-5)26-14-27-23(28)31-24(2,3)4/h6-14H,25H2,1-5H3,(H,26,27,28)
InChIKeyKAVUYAONPMCVHG-UHFFFAOYSA-N
MW517.70 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate

tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate (PubChem CID 87900359) has the molecular formula C24H27N3O4S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
PubChem CID87900359
Molecular FormulaC24H27N3O4S3
Molecular Weight517.70 g/mol
Exact Mass517.12
IUPAC Nametert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
SMILESCSc1sc(/N=C/NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2ccc(N)cc2C)c1
InChIInChI=1S/C24H27N3O4S3/c1-15-11-17(25)9-10-19(15)16-7-6-8-18(12-16)34(29,30)20-13-21(33-22(20)32-5)26-14-27-23(28)31-24(2,3)4/h6-14H,25H2,1-5H3,(H,26,27,28)
InChIKeyKAVUYAONPMCVHG-UHFFFAOYSA-N
XLogP6.04
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900256
tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 68955268
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
CID 87900315
tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate
CID 157201041
tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate
CID 142671027
tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate
CID 73014117
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[3-[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]anilino]-2-oxoethyl] methanesulfonate
CID 135980707
tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
CID 59912049
methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate
CID 59733639
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate (CID 87900359) is tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate is CSc1sc(/N=C/NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2ccc(N)cc2C)c1.
What is the InChIKey of tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
The InChIKey is KAVUYAONPMCVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S3/c1-15-11-17(25)9-10-19(15)16-7-6-8-18(12-16)34(29,30)20-13-21(33-22(20)32-5)26-14-27-23(28)31-24(2,3)4/h6-14H,25H2,1-5H3,(H,26,27,28).
What are the key properties of tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate has a molecular weight of 517.70 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate is sourced from PubChem (CID 87900359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).