propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate

C20H25ClN2O4S — CID 132667641

IUPACpropan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
SMILESCCC(C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-5-14(4)22-18-11-6-15(20(24)27-13(2)3)12-19(18)28(25,26)23-17-9-7-16(21)8-10-17/h6-14,22-23H,5H2,1-4H3
InChIKeyCNHYBWVAAAMTBH-UHFFFAOYSA-N
MW424.95 g/mol
LogP4.92
Rot. Bonds8

About propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate

propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate (PubChem CID 132667641) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
PubChem CID132667641
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Namepropan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
SMILESCCC(C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-5-14(4)22-18-11-6-15(20(24)27-13(2)3)12-19(18)28(25,26)23-17-9-7-16(21)8-10-17/h6-14,22-23H,5H2,1-4H3
InChIKeyCNHYBWVAAAMTBH-UHFFFAOYSA-N
XLogP4.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate
CID 132671756
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate
CID 133240954
N-butan-2-yl-4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 42909894
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
dipropan-2-yl 5-[(2,4,5-trichlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773076
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate?
The IUPAC name of propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate (CID 132667641) is propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate is CCC(C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate?
The InChIKey is CNHYBWVAAAMTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-5-14(4)22-18-11-6-15(20(24)27-13(2)3)12-19(18)28(25,26)23-17-9-7-16(21)8-10-17/h6-14,22-23H,5H2,1-4H3.
What are the key properties of propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate?
propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate has a molecular weight of 424.95 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 132667641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).