(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H29N3O4S — CID 30837274

IUPAC(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H29N3O4S/c27-23(22-7-4-12-26(22)31(28,29)21-5-2-1-3-6-21)24-17-19-8-10-20(11-9-19)18-25-13-15-30-16-14-25/h1-3,5-6,8-11,22H,4,7,12-18H2,(H,24,27)/t22-/m0/s1
InChIKeySSGYFJQCTPQEBK-QFIPXVFZSA-N
MW443.57 g/mol
LogP1.99
Rot. Bonds7

About (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 30837274) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID30837274
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H29N3O4S/c27-23(22-7-4-12-26(22)31(28,29)21-5-2-1-3-6-21)24-17-19-8-10-20(11-9-19)18-25-13-15-30-16-14-25/h1-3,5-6,8-11,22H,4,7,12-18H2,(H,24,27)/t22-/m0/s1
InChIKeySSGYFJQCTPQEBK-QFIPXVFZSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
1-(4-chlorophenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 133190487
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
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
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 24619892
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 30837274) is (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SSGYFJQCTPQEBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-23(22-7-4-12-26(22)31(28,29)21-5-2-1-3-6-21)24-17-19-8-10-20(11-9-19)18-25-13-15-30-16-14-25/h1-3,5-6,8-11,22H,4,7,12-18H2,(H,24,27)/t22-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 30837274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).