(3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine

C14H21NO4S2 — CID 20897726

IUPAC(3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine
SMILESCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-2-3-9-15-13-10-20(16,17)11-14(13)21(18,19)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyMZFZSULSNVHSGZ-KBPBESRZSA-N
MW331.46 g/mol
LogP1.02
Rot. Bonds6

About (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine

(3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine (PubChem CID 20897726) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine
PubChem CID20897726
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine
SMILESCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-2-3-9-15-13-10-20(16,17)11-14(13)21(18,19)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyMZFZSULSNVHSGZ-KBPBESRZSA-N
XLogP1.02
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
2-(2-(Phenylsulfonyl)ethyl)piperidine hydrochloride
CID 24747372
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
N-[2-(benzenesulfonyl)ethyl]propan-1-amine
CID 57300593
4-(Benzenesulfonyl)butan-1-amine
CID 28753392
4-(benzenesulfonyl)-N,N-dimethylbutan-1-amine
CID 73351203
3-(Phenylsulfonyl)pyrrolidine hydrochloride
CID 44118718
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
N-cyclopentyl-N-[4-(phenylsulfanyl)butyl]amine
CID 1825662
N-[2-(benzenesulfonyl)ethyl]-2-methylpropan-2-amine
CID 60641218
1-Pentanamine, 5-(phenylsulfonyl)-
CID 53684667

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine (CID 20897726) is (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine is CCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine?
The InChIKey is MZFZSULSNVHSGZ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-2-3-9-15-13-10-20(16,17)11-14(13)21(18,19)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine has a molecular weight of 331.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzenesulfonyl)-N-butyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).