N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide

C24H31N3O5S2 — CID 46175162

IUPACN-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C24H31N3O5S2/c1-18(28)25-15-7-3-6-10-24(29)27-16-22(23(33)17-27)26-34(30,31)21-13-11-20(12-14-21)32-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,26,33H,3,6-7,10,15-17H2,1H3,(H,25,28)/t22-,23-/m0/s1
InChIKeyMUWDEQLPHWVPPA-GOTSBHOMSA-N
MW505.66 g/mol
LogP2.96
Rot. Bonds11

About N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide

N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide (PubChem CID 46175162) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide.

Molecular Properties

Compound NameN-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
PubChem CID46175162
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC NameN-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C24H31N3O5S2/c1-18(28)25-15-7-3-6-10-24(29)27-16-22(23(33)17-27)26-34(30,31)21-13-11-20(12-14-21)32-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,26,33H,3,6-7,10,15-17H2,1H3,(H,25,28)/t22-,23-/m0/s1
InChIKeyMUWDEQLPHWVPPA-GOTSBHOMSA-N
XLogP2.96
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide
CID 57391082
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide
CID 10600645
1-(4-Phenoxy-benzenesulfonyl)-4-piperidin-1-yl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10718200
(R)-4-Methylene-1-(4-phenoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10738165
(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpyrrolidine-2-carboxamide
CID 10765140
(R)-4-Methoxyamino-1-(4-phenoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 44367284
(R)-1-(4-Butoxy-benzenesulfonyl)-4-methoxyamino-pyrrolidine-2-carboxylic acid hydroxyamide
CID 44367309
(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 58307579
(3S,4S)-3-(4-Phenoxybenzenesulfonamido)-4-mercaptopyrrolidine Hydrochloride
CID 71680707
(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 71680709
N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride
CID 71680865

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide?
The IUPAC name of N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide (CID 46175162) is N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide.
What is the SMILES notation for N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide?
The canonical SMILES for N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide is CC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1.
What is the InChIKey of N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide?
The InChIKey is MUWDEQLPHWVPPA-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-18(28)25-15-7-3-6-10-24(29)27-16-22(23(33)17-27)26-34(30,31)21-13-11-20(12-14-21)32-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,26,33H,3,6-7,10,15-17H2,1H3,(H,25,28)/t22-,23-/m0/s1.
What are the key properties of N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide?
N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide has a molecular weight of 505.66 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide is sourced from PubChem (CID 46175162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).