(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C20H21ClN2O5S — CID 39820268

IUPAC(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-13-4-6-14(7-5-13)29(25,26)23-8-2-3-17(23)20(24)22-16-12-19-18(11-15(16)21)27-9-10-28-19/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyCYXJJLBZQGHTGZ-KRWDZBQOSA-N
MW436.92 g/mol
LogP3.21
Rot. Bonds4

About (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 39820268) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID39820268
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-13-4-6-14(7-5-13)29(25,26)23-8-2-3-17(23)20(24)22-16-12-19-18(11-15(16)21)27-9-10-28-19/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyCYXJJLBZQGHTGZ-KRWDZBQOSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-2-carboxamide
CID 92887776
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-2-carboxamide
CID 92887775
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-N-(4-bromo-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41023465
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
(2S)-1-(4-chlorophenyl)sulfonyl-N-(2,4-dimethylphenyl)piperidine-2-carboxamide
CID 92887697
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093578

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 39820268) is (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1.
What is the InChIKey of (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CYXJJLBZQGHTGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-13-4-6-14(7-5-13)29(25,26)23-8-2-3-17(23)20(24)22-16-12-19-18(11-15(16)21)27-9-10-28-19/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 39820268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).