N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide

C17H25N5O3S2 — CID 167751529

IUPACN-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide
SMILESCN(C)S(=O)(=NS(=O)(=O)N1CCCCC1c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C17H25N5O3S2/c1-20(2)26(23,16-9-5-4-6-10-16)19-27(24,25)22-12-8-7-11-17(22)15-13-18-21(3)14-15/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3
InChIKeySHEWBFVYEFAEGZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.20
Rot. Bonds5

About N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide

N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide (PubChem CID 167751529) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide
PubChem CID167751529
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC NameN-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide
SMILESCN(C)S(=O)(=NS(=O)(=O)N1CCCCC1c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C17H25N5O3S2/c1-20(2)26(23,16-9-5-4-6-10-16)19-27(24,25)22-12-8-7-11-17(22)15-13-18-21(3)14-15/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3
InChIKeySHEWBFVYEFAEGZ-UHFFFAOYSA-N
XLogP2.20
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 146100837
8-[[2-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylmethyl]quinoline
CID 167796154
3-chloro-5-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzamide
CID 167932683
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
4-[(2R)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 94162249
4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole
CID 171906912
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
N,N-dimethyl-2-phenylpiperidin-1-amine
CID 150714431
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-5-piperidin-1-ylsulfonylpyridine
CID 133281033

Frequently Asked Questions

What is the IUPAC name of N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide?
The IUPAC name of N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide (CID 167751529) is N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide.
What is the SMILES notation for N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide?
The canonical SMILES for N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide is CN(C)S(=O)(=NS(=O)(=O)N1CCCCC1c1cnn(C)c1)c1ccccc1.
What is the InChIKey of N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide?
The InChIKey is SHEWBFVYEFAEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-20(2)26(23,16-9-5-4-6-10-16)19-27(24,25)22-12-8-7-11-17(22)15-13-18-21(3)14-15/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3.
What are the key properties of N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide?
N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 167751529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).