butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate

C29H31ClN2O7S2 — CID 20742621

IUPACbutan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)Nc2cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c3ccc(SC)cc3)cc2O)cc1
InChIInChI=1S/C29H31ClN2O7S2/c1-5-17(3)39-29(36)19-9-7-18(8-10-19)27(34)32-24-15-22(30)23(16-25(24)33)31-28(35)26(6-2)41(37,38)21-13-11-20(40-4)12-14-21/h7-17,26,33H,5-6H2,1-4H3,(H,31,35)(H,32,34)
InChIKeyBRSYEUYDXZSRCL-UHFFFAOYSA-N
MW619.16 g/mol
LogP6.17
Rot. Bonds11

About butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate

butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate (PubChem CID 20742621) has the molecular formula C29H31ClN2O7S2 and a molecular weight of 619.16 g/mol. Its IUPAC name is butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namebutan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
PubChem CID20742621
Molecular FormulaC29H31ClN2O7S2
Molecular Weight619.16 g/mol
Exact Mass618.13
IUPAC Namebutan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)Nc2cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c3ccc(SC)cc3)cc2O)cc1
InChIInChI=1S/C29H31ClN2O7S2/c1-5-17(3)39-29(36)19-9-7-18(8-10-19)27(34)32-24-15-22(30)23(16-25(24)33)31-28(35)26(6-2)41(37,38)21-13-11-20(40-4)12-14-21/h7-17,26,33H,5-6H2,1-4H3,(H,31,35)(H,32,34)
InChIKeyBRSYEUYDXZSRCL-UHFFFAOYSA-N
XLogP6.17
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.16
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
CID 20742613
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 22979704
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate?
The IUPAC name of butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate (CID 20742621) is butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate?
The canonical SMILES for butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate is CCC(C)OC(=O)c1ccc(C(=O)Nc2cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c3ccc(SC)cc3)cc2O)cc1.
What is the InChIKey of butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate?
The InChIKey is BRSYEUYDXZSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O7S2/c1-5-17(3)39-29(36)19-9-7-18(8-10-19)27(34)32-24-15-22(30)23(16-25(24)33)31-28(35)26(6-2)41(37,38)21-13-11-20(40-4)12-14-21/h7-17,26,33H,5-6H2,1-4H3,(H,31,35)(H,32,34).
What are the key properties of butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate?
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate has a molecular weight of 619.16 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 20742621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).