N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride

C22H30ClN3O4S2 — CID 71680865

IUPACN-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride
SMILESCl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C22H29N3O4S2.ClH/c23-14-6-2-5-9-22(26)25-15-20(21(30)16-25)24-31(27,28)19-12-10-18(11-13-19)29-17-7-3-1-4-8-17;/h1,3-4,7-8,10-13,20-21,24,30H,2,5-6,9,14-16,23H2;1H/t20-,21-;/m0./s1
InChIKeyFHORSTUZHMJGTR-GUTACTQSSA-N
MW500.09 g/mol
LogP3.21
Rot. Bonds10

About N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride

N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride (PubChem CID 71680865) has the molecular formula C22H30ClN3O4S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride
PubChem CID71680865
Molecular FormulaC22H30ClN3O4S2
Molecular Weight500.09 g/mol
Exact Mass499.14
IUPAC NameN-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride
SMILESCl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C22H29N3O4S2.ClH/c23-14-6-2-5-9-22(26)25-15-20(21(30)16-25)24-31(27,28)19-12-10-18(11-13-19)29-17-7-3-1-4-8-17;/h1,3-4,7-8,10-13,20-21,24,30H,2,5-6,9,14-16,23H2;1H/t20-,21-;/m0./s1
InChIKeyFHORSTUZHMJGTR-GUTACTQSSA-N
XLogP3.21
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.09
LogP ≤ 53.21
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'}

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Related Compounds

(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
CID 46175162
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide
CID 57391082
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
(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
4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 71681182
N-cyclohexyl-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 3318735

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride (CID 71680865) is N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride is Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1.
What is the InChIKey of N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride?
The InChIKey is FHORSTUZHMJGTR-GUTACTQSSA-N. The full InChI is InChI=1S/C22H29N3O4S2.ClH/c23-14-6-2-5-9-22(26)25-15-20(21(30)16-25)24-31(27,28)19-12-10-18(11-13-19)29-17-7-3-1-4-8-17;/h1,3-4,7-8,10-13,20-21,24,30H,2,5-6,9,14-16,23H2;1H/t20-,21-;/m0./s1.
What are the key properties of N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride?
N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride has a molecular weight of 500.09 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 71680865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).