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

C21H27ClN2O4S — CID 132671756

IUPACpropan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate
SMILESCCCC(C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-5-6-15(4)23-19-12-7-16(21(25)28-14(2)3)13-20(19)29(26,27)24-18-10-8-17(22)9-11-18/h7-15,23-24H,5-6H2,1-4H3
InChIKeyXZPYGGIDLVHMJH-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.31
Rot. Bonds9

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

propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate (PubChem CID 132671756) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate
PubChem CID132671756
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Namepropan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate
SMILESCCCC(C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-5-6-15(4)23-19-12-7-16(21(25)28-14(2)3)13-20(19)29(26,27)24-18-10-8-17(22)9-11-18/h7-15,23-24H,5-6H2,1-4H3
InChIKeyXZPYGGIDLVHMJH-UHFFFAOYSA-N
XLogP5.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 132667641
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate
CID 133240954
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 46538107

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate?
The IUPAC name of propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate (CID 132671756) is propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate.
What is the SMILES notation for propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate?
The canonical SMILES for propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate is CCCC(C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate?
The InChIKey is XZPYGGIDLVHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-5-6-15(4)23-19-12-7-16(21(25)28-14(2)3)13-20(19)29(26,27)24-18-10-8-17(22)9-11-18/h7-15,23-24H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate?
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate has a molecular weight of 438.98 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate is sourced from PubChem (CID 132671756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).