2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid

C21H23N3O5S — CID 142866203

IUPAC2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid
SMILESCCC(C)N(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c1
InChIInChI=1S/C21H23N3O5S/c1-4-14(3)24(5-2)30(28,29)17-8-6-7-16(12-17)20(25)23-19-10-9-15(13-22)11-18(19)21(26)27/h6-12,14H,4-5H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyVVOQOSBTBGQGFI-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.32
Rot. Bonds8

About 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid

2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid (PubChem CID 142866203) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid
PubChem CID142866203
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid
SMILESCCC(C)N(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c1
InChIInChI=1S/C21H23N3O5S/c1-4-14(3)24(5-2)30(28,29)17-8-6-7-16(12-17)20(25)23-19-10-9-15(13-22)11-18(19)21(26)27/h6-12,14H,4-5H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyVVOQOSBTBGQGFI-UHFFFAOYSA-N
XLogP3.32
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
CID 142865977
N-butan-2-yl-2-[[3-(dimethylsulfamoyl)benzoyl]amino]benzamide
CID 133231331
2-[[3-(dipropylsulfamoyl)benzoyl]amino]benzoic acid
CID 45340807
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
N-[2-[(2R)-butan-2-yl]phenyl]-3-(diethylsulfamoyl)benzamide
CID 2670766
2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid
CID 142866144
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-cyanobenzamide
CID 9101511
2-[(3-cyanophenyl)sulfonyl-ethylamino]-N-(4-methylphenyl)propanamide
CID 17471485
5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 113359349
N-butan-2-yl-3-[(4-cyanophenyl)sulfamoyl]benzamide
CID 109063102
3-(diethylsulfamoyl)-N-(2-hydroxyphenyl)benzamide
CID 793744
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid?
The IUPAC name of 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid (CID 142866203) is 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid?
The canonical SMILES for 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid is CCC(C)N(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid?
The InChIKey is VVOQOSBTBGQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-4-14(3)24(5-2)30(28,29)17-8-6-7-16(12-17)20(25)23-19-10-9-15(13-22)11-18(19)21(26)27/h6-12,14H,4-5H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid?
2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid has a molecular weight of 429.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid is sourced from PubChem (CID 142866203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).