methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate

C22H20ClNO4S — CID 100657490

IUPACmethyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1Cl
InChIInChI=1S/C22H20ClNO4S/c1-15-8-6-7-11-18(15)21(16-9-4-3-5-10-16)24-29(26,27)17-12-13-20(23)19(14-17)22(25)28-2/h3-14,21,24H,1-2H3/t21-/m1/s1
InChIKeyKJWDRLYGZAEWAI-OAQYLSRUSA-N
MW429.93 g/mol
LogP4.50
Rot. Bonds6

About methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate

methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate (PubChem CID 100657490) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
PubChem CID100657490
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Namemethyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1Cl
InChIInChI=1S/C22H20ClNO4S/c1-15-8-6-7-11-18(15)21(16-9-4-3-5-10-16)24-29(26,27)17-12-13-20(23)19(14-17)22(25)28-2/h3-14,21,24H,1-2H3/t21-/m1/s1
InChIKeyKJWDRLYGZAEWAI-OAQYLSRUSA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 133228972
methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100570774
N-[4-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]phenyl]acetamide
CID 94027039
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 28567240
2,5-dichloro-N-[(R)-(2-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 92646276
2-methyl-N-[5-[[(2-methylphenyl)-phenylmethyl]sulfamoyl]-2-methylsulfanylphenyl]propanamide
CID 133235759
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986
4-methoxy-2,3-dimethyl-N-[(R)-(2-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 100587778
methyl 4-chloro-3-[[(R)-(2-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100658976
methyl 2-chloro-5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]benzoate
CID 133261859
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-6-methoxynaphthalene-2-sulfonamide
CID 100697968

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate (CID 100657490) is methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
The InChIKey is KJWDRLYGZAEWAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c1-15-8-6-7-11-18(15)21(16-9-4-3-5-10-16)24-29(26,27)17-12-13-20(23)19(14-17)22(25)28-2/h3-14,21,24H,1-2H3/t21-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate has a molecular weight of 429.93 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate is sourced from PubChem (CID 100657490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).