benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate

C21H23N3O5S — CID 67192617

IUPACbenzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)24-13-12-18(14-24)23-21(26)29-15-16-6-4-3-5-7-16/h2-11,18H,1,12-15H2,(H,22,25)(H,23,26)
InChIKeyDJMTYLNAGSTKIS-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.50
Rot. Bonds7

About benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate

benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 67192617) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
PubChem CID67192617
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebenzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)24-13-12-18(14-24)23-21(26)29-15-16-6-4-3-5-7-16/h2-11,18H,1,12-15H2,(H,22,25)(H,23,26)
InChIKeyDJMTYLNAGSTKIS-UHFFFAOYSA-N
XLogP2.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938410
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029
N-[4-(4-aminopiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938413
methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
CID 67192747
N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938044
benzyl N-(1-cyclopropylsulfonylazetidin-3-yl)carbamate
CID 146024173
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate (CID 67192617) is benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is DJMTYLNAGSTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)24-13-12-18(14-24)23-21(26)29-15-16-6-4-3-5-7-16/h2-11,18H,1,12-15H2,(H,22,25)(H,23,26).
What are the key properties of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 429.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67192617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).