Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate

C22H21NO4S — CID 4043289

IUPACbenzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-16-21(24)27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22-23H,16H2,1H3
InChIKeyZMTWPGRWULXMQR-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.40
Rot. Bonds8

About Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate

Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate (PubChem CID 4043289) has the molecular formula C22H21NO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound NameBenzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate
PubChem CID4043289
Molecular FormulaC22H21NO4S
Molecular Weight395.50 g/mol
Exact Mass395.12
IUPAC Namebenzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-16-21(24)27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22-23H,16H2,1H3
InChIKeyZMTWPGRWULXMQR-UHFFFAOYSA-N
XLogP4.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity562

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate?
The IUPAC name of Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate (CID 4043289) is benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate?
The canonical SMILES for Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate is CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3.
What is the InChIKey of Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate?
The InChIKey is ZMTWPGRWULXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-16-21(24)27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22-23H,16H2,1H3.
What are the key properties of Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate?
Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate has a molecular weight of 395.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Benzhydryl 2-{[(4-methylphenyl)sulfonyl]amino}acetate is sourced from PubChem (CID 4043289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).