[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate

C27H29N3O7S — CID 2449564

IUPAC[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1
InChIInChI=1S/C27H29N3O7S/c1-18-6-10-22(11-7-18)28-38(34,35)24-17-21(9-8-19(24)2)27(33)37-20(3)25(31)29-12-14-30(15-13-29)26(32)23-5-4-16-36-23/h4-11,16-17,20,28H,12-15H2,1-3H3/t20-/m0/s1
InChIKeySEIWLEHRNRFADV-FQEVSTJZSA-N
MW539.61 g/mol
LogP3.23
Rot. Bonds7

About [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate

[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2449564) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2449564
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1
InChIInChI=1S/C27H29N3O7S/c1-18-6-10-22(11-7-18)28-38(34,35)24-17-21(9-8-19(24)2)27(33)37-20(3)25(31)29-12-14-30(15-13-29)26(32)23-5-4-16-36-23/h4-11,16-17,20,28H,12-15H2,1-3H3/t20-/m0/s1
InChIKeySEIWLEHRNRFADV-FQEVSTJZSA-N
XLogP3.23
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 98419450
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 43005274
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55540555
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 16606706
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2409409
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25041601
5-tert-butyl-N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-2-methylbenzenesulfonamide
CID 2107998
2,5-dichloro-N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]thiophene-3-sulfonamide
CID 2650133
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 4-chloro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25331358
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 2449564) is [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1.
What is the InChIKey of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is SEIWLEHRNRFADV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-18-6-10-22(11-7-18)28-38(34,35)24-17-21(9-8-19(24)2)27(33)37-20(3)25(31)29-12-14-30(15-13-29)26(32)23-5-4-16-36-23/h4-11,16-17,20,28H,12-15H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 539.61 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2449564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).