(2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C21H22ClN3O5S — CID 52939644

IUPAC(2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-2-20(26)23-17-7-9-18(10-8-17)31(28,29)25-13-11-24(12-14-25)21(27)30-15-16-5-3-4-6-19(16)22/h2-10H,1,11-15H2,(H,23,26)
InChIKeyDILRPFMIKQIFPZ-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.11
Rot. Bonds6

About (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

(2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939644) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939644
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-2-20(26)23-17-7-9-18(10-8-17)31(28,29)25-13-11-24(12-14-25)21(27)30-15-16-5-3-4-6-19(16)22/h2-10H,1,11-15H2,(H,23,26)
InChIKeyDILRPFMIKQIFPZ-UHFFFAOYSA-N
XLogP3.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
CID 11692799
benzyl N-[2-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 44455579
(2,3-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938041
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
CID 52939516
Benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52939517
Benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
CID 52939518
4-(4-Acryloylamino-benzenesulfonylamino)-piperidine-1-carboxylic acid benzyl ester
CID 52939520
[1-(4-Acryloylamino-benzenesulfonyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 52939643
benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 52939647
4-(4-Acryloylamino-2-trifluoromethyl-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
CID 52939771
benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate
CID 52939772

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939644) is (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DILRPFMIKQIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-2-20(26)23-17-7-9-18(10-8-17)31(28,29)25-13-11-24(12-14-25)21(27)30-15-16-5-3-4-6-19(16)22/h2-10H,1,11-15H2,(H,23,26).
What are the key properties of (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
(2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 463.94 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).