benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

C22H25N3O5S — CID 52939518

IUPACbenzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-19-9-11-20(12-10-19)31(28,29)25-14-6-13-24(15-16-25)22(27)30-17-18-7-4-3-5-8-18/h2-5,7-12H,1,6,13-17H2,(H,23,26)
InChIKeyLRPVZBYNRPUWGT-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.84
Rot. Bonds6

About benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 52939518) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID52939518
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namebenzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-19-9-11-20(12-10-19)31(28,29)25-14-6-13-24(15-16-25)22(27)30-17-18-7-4-3-5-8-18/h2-5,7-12H,1,6,13-17H2,(H,23,26)
InChIKeyLRPVZBYNRPUWGT-UHFFFAOYSA-N
XLogP2.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.84
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

(2,3-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938041
Benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 52939048
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
CID 52939516
Benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52939517
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
Benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 52939773
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate (CID 52939518) is benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is LRPVZBYNRPUWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-21(26)23-19-9-11-20(12-10-19)31(28,29)25-14-6-13-24(15-16-25)22(27)30-17-18-7-4-3-5-8-18/h2-5,7-12H,1,6,13-17H2,(H,23,26).
What are the key properties of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 52939518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).