N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide

C16H17ClN2O3S2 — CID 143954718

IUPACN-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CN(Cl)C[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17ClN2O3S2/c17-19-10-15(16(23)11-19)18-24(20,21)14-8-6-13(7-9-14)22-12-4-2-1-3-5-12/h1-9,15-16,18,23H,10-11H2/t15-,16-/m0/s1
InChIKeyYBFRNLXGZRBSEJ-HOTGVXAUSA-N
MW384.91 g/mol
LogP2.89
Rot. Bonds5

About N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide

N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide (PubChem CID 143954718) has the molecular formula C16H17ClN2O3S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
PubChem CID143954718
Molecular FormulaC16H17ClN2O3S2
Molecular Weight384.91 g/mol
Exact Mass384.04
IUPAC NameN-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CN(Cl)C[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17ClN2O3S2/c17-19-10-15(16(23)11-19)18-24(20,21)14-8-6-13(7-9-14)22-12-4-2-1-3-5-12/h1-9,15-16,18,23H,10-11H2/t15-,16-/m0/s1
InChIKeyYBFRNLXGZRBSEJ-HOTGVXAUSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide (CID 143954718) is N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide is O=S(=O)(N[C@H]1CN(Cl)C[C@@H]1S)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide?
The InChIKey is YBFRNLXGZRBSEJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17ClN2O3S2/c17-19-10-15(16(23)11-19)18-24(20,21)14-8-6-13(7-9-14)22-12-4-2-1-3-5-12/h1-9,15-16,18,23H,10-11H2/t15-,16-/m0/s1.
What are the key properties of N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide?
N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide has a molecular weight of 384.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 143954718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).