benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

C21H23N3O5S — CID 52939647

IUPACbenzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)23-18-12-13-24(14-18)21(26)29-15-16-6-4-3-5-7-16/h2-11,18,23H,1,12-15H2,(H,22,25)/t18-/m1/s1
InChIKeyPAVNCPWGPWLGKA-GOSISDBHSA-N
MW429.50 g/mol
LogP2.50
Rot. Bonds7

About benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 52939647) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID52939647
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebenzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)23-18-12-13-24(14-18)21(26)29-15-16-6-4-3-5-7-16/h2-11,18,23H,1,12-15H2,(H,22,25)/t18-/m1/s1
InChIKeyPAVNCPWGPWLGKA-GOSISDBHSA-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

(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
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
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 (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 52939647) is benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is PAVNCPWGPWLGKA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)23-18-12-13-24(14-18)21(26)29-15-16-6-4-3-5-7-16/h2-11,18,23H,1,12-15H2,(H,22,25)/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate 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 (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52939647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).