benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate

C21H25N3O5S — CID 52939772

IUPACbenzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-20(25)22-18-10-12-19(13-11-18)30(27,28)24(3)15-14-23(2)21(26)29-16-17-8-6-5-7-9-17/h4-13H,1,14-16H2,2-3H3,(H,22,25)
InChIKeyZHCPWDNILMTDFE-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.70
Rot. Bonds9

About benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate

benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 52939772) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate
PubChem CID52939772
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namebenzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-20(25)22-18-10-12-19(13-11-18)30(27,28)24(3)15-14-23(2)21(26)29-16-17-8-6-5-7-9-17/h4-13H,1,14-16H2,2-3H3,(H,22,25)
InChIKeyZHCPWDNILMTDFE-UHFFFAOYSA-N
XLogP2.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate (CID 52939772) is benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate is C=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is ZHCPWDNILMTDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-20(25)22-18-10-12-19(13-11-18)30(27,28)24(3)15-14-23(2)21(26)29-16-17-8-6-5-7-9-17/h4-13H,1,14-16H2,2-3H3,(H,22,25).
What are the key properties of benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate?
benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 431.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 52939772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).