1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide

C22H27N3O6S2 — CID 43058785

IUPAC1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O6S2/c26-22(21-7-4-12-25(21)33(29,30)19-5-2-1-3-6-19)23-17-18-8-10-20(11-9-18)32(27,28)24-13-15-31-16-14-24/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26)
InChIKeyKTDWBTQQVSXBSS-UHFFFAOYSA-N
MW493.61 g/mol
LogP1.18
Rot. Bonds7

About 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 43058785) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID43058785
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O6S2/c26-22(21-7-4-12-25(21)33(29,30)19-5-2-1-3-6-19)23-17-18-8-10-20(11-9-18)32(27,28)24-13-15-31-16-14-24/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26)
InChIKeyKTDWBTQQVSXBSS-UHFFFAOYSA-N
XLogP1.18
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 30837274
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46581681
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide (CID 43058785) is 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KTDWBTQQVSXBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c26-22(21-7-4-12-25(21)33(29,30)19-5-2-1-3-6-19)23-17-18-8-10-20(11-9-18)32(27,28)24-13-15-31-16-14-24/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26).
What are the key properties of 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 43058785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).