naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C25H25N3O5S — CID 56954117

IUPACnaphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C25H25N3O5S/c1-2-24(29)26-21-10-12-22(13-11-21)34(31,32)28-16-14-27(15-17-28)25(30)33-18-20-8-5-7-19-6-3-4-9-23(19)20/h2-13H,1,14-18H2,(H,26,29)
InChIKeyWMJKIMAXEPLJFO-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.61
Rot. Bonds6

About naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954117) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954117
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Namenaphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C25H25N3O5S/c1-2-24(29)26-21-10-12-22(13-11-21)34(31,32)28-16-14-27(15-17-28)25(30)33-18-20-8-5-7-19-6-3-4-9-23(19)20/h2-13H,1,14-18H2,(H,26,29)
InChIKeyWMJKIMAXEPLJFO-UHFFFAOYSA-N
XLogP3.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.61
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

[4-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 10696122
[4-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 23523905
(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
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid 2-chloro-benzyl ester
CID 52939644
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 naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954117) is naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is WMJKIMAXEPLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-2-24(29)26-21-10-12-22(13-11-21)34(31,32)28-16-14-27(15-17-28)25(30)33-18-20-8-5-7-19-6-3-4-9-23(19)20/h2-13H,1,14-18H2,(H,26,29).
What are the key properties of naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).