tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate

C31H30Cl2N4O8S — CID 23596871

IUPACtert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(S(=O)(=O)NC(=O)C(C)NC(=O)OC(C)(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C31H30Cl2N4O8S/c1-17-10-23(46(42,43)37-29(40)18(2)35-30(41)45-31(3,4)5)7-8-25(17)36-27(38)16-44-26-9-6-21(32)14-24(26)28(39)20-11-19(15-34)12-22(33)13-20/h6-14,18H,16H2,1-5H3,(H,35,41)(H,36,38)(H,37,40)
InChIKeyVKLALOOAJLZAFV-UHFFFAOYSA-N
MW689.57 g/mol
LogP5.14
Rot. Bonds10

About tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 23596871) has the molecular formula C31H30Cl2N4O8S and a molecular weight of 689.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
PubChem CID23596871
Molecular FormulaC31H30Cl2N4O8S
Molecular Weight689.57 g/mol
Exact Mass688.12
IUPAC Nametert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(S(=O)(=O)NC(=O)C(C)NC(=O)OC(C)(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C31H30Cl2N4O8S/c1-17-10-23(46(42,43)37-29(40)18(2)35-30(41)45-31(3,4)5)7-8-25(17)36-27(38)16-44-26-9-6-21(32)14-24(26)28(39)20-11-19(15-34)12-22(33)13-20/h6-14,18H,16H2,1-5H3,(H,35,41)(H,36,38)(H,37,40)
InChIKeyVKLALOOAJLZAFV-UHFFFAOYSA-N
XLogP5.14
TPSA180.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
N-[4-(acetylsulfamoyl)-2-methylphenyl]-2-[4-chloro-2-(3-chloro-2-cyanobenzoyl)phenoxy]acetamide
CID 91405841
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23149112
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate (CID 23596871) is tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate is Cc1cc(S(=O)(=O)NC(=O)C(C)NC(=O)OC(C)(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VKLALOOAJLZAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O8S/c1-17-10-23(46(42,43)37-29(40)18(2)35-30(41)45-31(3,4)5)7-8-25(17)36-27(38)16-44-26-9-6-21(32)14-24(26)28(39)20-11-19(15-34)12-22(33)13-20/h6-14,18H,16H2,1-5H3,(H,35,41)(H,36,38)(H,37,40).
What are the key properties of tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 689.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23596871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).