methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate

C20H22ClNO4S — CID 35299124

IUPACmethyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c1
InChIInChI=1S/C20H22ClNO4S/c1-14(16-8-9-16)22(13-15-6-4-3-5-7-15)27(24,25)19-12-17(20(23)26-2)10-11-18(19)21/h3-7,10-12,14,16H,8-9,13H2,1-2H3/t14-/m0/s1
InChIKeyKVRZIPLUYZJHEI-AWEZNQCLSA-N
MW407.92 g/mol
LogP4.12
Rot. Bonds7

About methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate

methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate (PubChem CID 35299124) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate
PubChem CID35299124
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Namemethyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c1
InChIInChI=1S/C20H22ClNO4S/c1-14(16-8-9-16)22(13-15-6-4-3-5-7-15)27(24,25)19-12-17(20(23)26-2)10-11-18(19)21/h3-7,10-12,14,16H,8-9,13H2,1-2H3/t14-/m0/s1
InChIKeyKVRZIPLUYZJHEI-AWEZNQCLSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-bromo-N-(1-cyclopropylethyl)-4,5-dimethoxybenzenesulfonamide
CID 74633975
4-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]benzamide
CID 51926702
3-acetyl-N-benzyl-N-(1-cyclopropylethyl)benzenesulfonamide
CID 51169070
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
(2S)-2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 10598780
N-benzyl-4-chloro-N-(1-cyclopropylethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 75854481
methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 109031738
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55524939
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
N-benzyl-4-bromo-N-(1-cyclopropylethyl)-3-(dimethylsulfamoyl)benzamide
CID 55558311

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate (CID 35299124) is methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c1.
What is the InChIKey of methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate?
The InChIKey is KVRZIPLUYZJHEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14(16-8-9-16)22(13-15-6-4-3-5-7-15)27(24,25)19-12-17(20(23)26-2)10-11-18(19)21/h3-7,10-12,14,16H,8-9,13H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate?
methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate has a molecular weight of 407.92 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate is sourced from PubChem (CID 35299124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).