(3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide

C20H30N2O4S2 — CID 92557494

IUPAC(3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide
SMILESCc1ccc(C2(CN3CCC(NS(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1
InChIInChI=1S/C20H30N2O4S2/c1-16-2-4-17(5-3-16)20(9-10-20)15-22-11-6-18(7-12-22)21-28(25,26)19-8-13-27(23,24)14-19/h2-5,18-19,21H,6-15H2,1H3/t19-/m0/s1
InChIKeyJHGRWYSSIAUNJF-IBGZPJMESA-N
MW426.60 g/mol
LogP1.60
Rot. Bonds6

About (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide

(3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide (PubChem CID 92557494) has the molecular formula C20H30N2O4S2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide
PubChem CID92557494
Molecular FormulaC20H30N2O4S2
Molecular Weight426.60 g/mol
Exact Mass426.16
IUPAC Name(3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide
SMILESCc1ccc(C2(CN3CCC(NS(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1
InChIInChI=1S/C20H30N2O4S2/c1-16-2-4-17(5-3-16)20(9-10-20)15-22-11-6-18(7-12-22)21-28(25,26)19-8-13-27(23,24)14-19/h2-5,18-19,21H,6-15H2,1H3/t19-/m0/s1
InChIKeyJHGRWYSSIAUNJF-IBGZPJMESA-N
XLogP1.60
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide with MolForge

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Related Compounds

1-[[1-(4-methylphenyl)cyclopentyl]methyl]piperidin-4-amine
CID 175660899
3-methoxy-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]propanamide
CID 110245179
N-[1-[[1-(4-methylphenyl)cyclopentyl]methyl]piperidin-4-yl]oxane-4-carboxamide
CID 92557507
3-methoxy-N-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]propanamide
CID 92557513
2-(1,1-dioxothiolan-3-yl)-N-[1-[(1-phenylcyclopentyl)methyl]piperidin-4-yl]acetamide
CID 110233894
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide
CID 648922
2-(3-methyl-6-oxopyridazin-1-yl)-N-[1-[[1-(4-methylphenyl)cyclopentyl]methyl]piperidin-4-yl]acetamide
CID 95853180
1,1-dioxo-N-[(3R)-pyrrolidin-3-yl]thiolane-3-sulfonamide
CID 79685893
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60807922
N-[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]piperidin-4-yl]propanamide
CID 92585557
N-(2-methylpropoxy)-1,1-dioxothiolane-3-sulfonamide
CID 82715020
(3R)-N-(2-methylphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 40548256

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide (CID 92557494) is (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide is Cc1ccc(C2(CN3CCC(NS(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1.
What is the InChIKey of (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is JHGRWYSSIAUNJF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O4S2/c1-16-2-4-17(5-3-16)20(9-10-20)15-22-11-6-18(7-12-22)21-28(25,26)19-8-13-27(23,24)14-19/h2-5,18-19,21H,6-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide?
(3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 426.60 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidin-4-yl]-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 92557494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).