[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate

C17H23ClN2O5S — CID 8672231

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C17H23ClN2O5S/c1-10(2)11(3)19-16(21)9-25-17(22)12-4-7-14(18)15(8-12)26(23,24)20-13-5-6-13/h4,7-8,10-11,13,20H,5-6,9H2,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyPPFPINOBDVGGCE-NSHDSACASA-N
MW402.90 g/mol
LogP2.10
Rot. Bonds8

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate (PubChem CID 8672231) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
PubChem CID8672231
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C17H23ClN2O5S/c1-10(2)11(3)19-16(21)9-25-17(22)12-4-7-14(18)15(8-12)26(23,24)20-13-5-6-13/h4,7-8,10-11,13,20H,5-6,9H2,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyPPFPINOBDVGGCE-NSHDSACASA-N
XLogP2.10
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818823
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
(2-chlorophenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672183
(2-methylphenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672240
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679220
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 9062209
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 18195679

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate (CID 8672231) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is PPFPINOBDVGGCE-NSHDSACASA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-10(2)11(3)19-16(21)9-25-17(22)12-4-7-14(18)15(8-12)26(23,24)20-13-5-6-13/h4,7-8,10-11,13,20H,5-6,9H2,1-3H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 402.90 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 8672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).