tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate

C28H31N3O5S — CID 86602774

IUPACtert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(S(=O)(=O)NCC=Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20-11-17-23(18-12-20)37(34,35)29-19-7-8-21-13-15-22(16-14-21)26(32)30-24-9-5-6-10-25(24)31-27(33)36-28(2,3)4/h5-18,29H,19H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyGHHYTVRVSKQUCD-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.59
Rot. Bonds8

About tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate (PubChem CID 86602774) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate
PubChem CID86602774
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Nametert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(S(=O)(=O)NCC=Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20-11-17-23(18-12-20)37(34,35)29-19-7-8-21-13-15-22(16-14-21)26(32)30-24-9-5-6-10-25(24)31-27(33)36-28(2,3)4/h5-18,29H,19H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyGHHYTVRVSKQUCD-UHFFFAOYSA-N
XLogP5.59
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
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tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
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tert-butyl N-[2-[(3-ethenyl-5-methylbenzoyl)amino]phenyl]carbamate
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tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
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tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
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CID 10620659

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate (CID 86602774) is tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate is Cc1ccc(S(=O)(=O)NCC=Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is GHHYTVRVSKQUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20-11-17-23(18-12-20)37(34,35)29-19-7-8-21-13-15-22(16-14-21)26(32)30-24-9-5-6-10-25(24)31-27(33)36-28(2,3)4/h5-18,29H,19H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 521.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86602774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).