N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide

C19H21N3O3S2 — CID 7164210

IUPACN-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1
InChIInChI=1S/C19H21N3O3S2/c1-13-9-14(2)12-22(11-13)27(24,25)17-5-3-15(4-6-17)18(23)21-19-16(10-20)7-8-26-19/h3-8,13-14H,9,11-12H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyFMTYAJVROJCCLG-KBPBESRZSA-N
MW403.53 g/mol
LogP3.54
Rot. Bonds4

About N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide

N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 7164210) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
PubChem CID7164210
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1
InChIInChI=1S/C19H21N3O3S2/c1-13-9-14(2)12-22(11-13)27(24,25)17-5-3-15(4-6-17)18(23)21-19-16(10-20)7-8-26-19/h3-8,13-14H,9,11-12H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyFMTYAJVROJCCLG-KBPBESRZSA-N
XLogP3.54
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide with MolForge

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Related Compounds

methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 18558965
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N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
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4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
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CID 5207549
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
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CID 75815245
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3471088
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide (CID 7164210) is N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is FMTYAJVROJCCLG-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-13-9-14(2)12-22(11-13)27(24,25)17-5-3-15(4-6-17)18(23)21-19-16(10-20)7-8-26-19/h3-8,13-14H,9,11-12H2,1-2H3,(H,21,23)/t13-,14-/m0/s1.
What are the key properties of N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 7164210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).