(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide

C21H27N3O4S — CID 59100240

IUPAC(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
SMILESC[C@H](CCOc1ccc(N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-16(13-15-28-18-11-9-17(22)10-12-18)23-21(25)20-8-5-14-24(20)29(26,27)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15,22H2,1H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyDMDDAPOCHVUTCV-UZLBHIALSA-N
MW417.53 g/mol
LogP2.40
Rot. Bonds8

About (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide (PubChem CID 59100240) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
PubChem CID59100240
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
SMILESC[C@H](CCOc1ccc(N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-16(13-15-28-18-11-9-17(22)10-12-18)23-21(25)20-8-5-14-24(20)29(26,27)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15,22H2,1H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyDMDDAPOCHVUTCV-UZLBHIALSA-N
XLogP2.40
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
CID 21364442
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate
CID 23566991
1-(benzenesulfonyl)-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]piperidine-2-carboxamide
CID 60573630
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
1-naphthalen-2-ylsulfonyl-N-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 3497150
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
CID 159765068
N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide (CID 59100240) is (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide is C[C@H](CCOc1ccc(N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is DMDDAPOCHVUTCV-UZLBHIALSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16(13-15-28-18-11-9-17(22)10-12-18)23-21(25)20-8-5-14-24(20)29(26,27)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15,22H2,1H3,(H,23,25)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59100240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).