(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine

C21H26ClNO4S2 — CID 39774701

IUPAC(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO4S2/c1-21(2,3)16-6-10-18(11-7-16)29(26,27)20-14-28(24,25)13-19(20)23-12-15-4-8-17(22)9-5-15/h4-11,19-20,23H,12-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyNBVIBFILWPZLKH-PMACEKPBSA-N
MW456.03 g/mol
LogP3.37
Rot. Bonds5

About (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 39774701) has the molecular formula C21H26ClNO4S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID39774701
Molecular FormulaC21H26ClNO4S2
Molecular Weight456.03 g/mol
Exact Mass455.10
IUPAC Name(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO4S2/c1-21(2,3)16-6-10-18(11-7-16)29(26,27)20-14-28(24,25)13-19(20)23-12-15-4-8-17(22)9-5-15/h4-11,19-20,23H,12-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyNBVIBFILWPZLKH-PMACEKPBSA-N
XLogP3.37
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774699
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 39774655
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898047
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
CID 39774677
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 20898139
(3R,4S)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124657126
(3S,4R)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20996502

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 39774701) is (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine is CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NBVIBFILWPZLKH-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26ClNO4S2/c1-21(2,3)16-6-10-18(11-7-16)29(26,27)20-14-28(24,25)13-19(20)23-12-15-4-8-17(22)9-5-15/h4-11,19-20,23H,12-14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 456.03 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39774701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).