N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide

C16H18N2O3S2 — CID 172888723

IUPACN-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESC=CC(=O)N1CCC[C@H](NS(=O)(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C16H18N2O3S2/c1-2-15(19)18-9-5-7-13(11-18)17-23(20,21)16-10-12-6-3-4-8-14(12)22-16/h2-4,6,8,10,13,17H,1,5,7,9,11H2/t13-/m0/s1
InChIKeyVYSOGKRAHJQAOE-ZDUSSCGKSA-N
MW350.47 g/mol
LogP2.36
Rot. Bonds4

About N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide

N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 172888723) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID172888723
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC NameN-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESC=CC(=O)N1CCC[C@H](NS(=O)(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C16H18N2O3S2/c1-2-15(19)18-9-5-7-13(11-18)17-23(20,21)16-10-12-6-3-4-8-14(12)22-16/h2-4,6,8,10,13,17H,1,5,7,9,11H2/t13-/m0/s1
InChIKeyVYSOGKRAHJQAOE-ZDUSSCGKSA-N
XLogP2.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 132770986
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
(3R)-N-(1-benzothiophen-2-ylmethyl)-1-methylsulfonylpiperidin-3-amine
CID 97224296
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 67077923
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
3-[(1-benzothiophen-2-ylsulfonylamino)methyl]-N-cyclohexylbenzamide
CID 68821870
3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
CID 72687865
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
N-[(3S)-1-(2-methylfuran-3-carbonyl)piperidin-3-yl]benzenesulfonamide
CID 95296015
N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687849

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 172888723) is N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide is C=CC(=O)N1CCC[C@H](NS(=O)(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is VYSOGKRAHJQAOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-2-15(19)18-9-5-7-13(11-18)17-23(20,21)16-10-12-6-3-4-8-14(12)22-16/h2-4,6,8,10,13,17H,1,5,7,9,11H2/t13-/m0/s1.
What are the key properties of N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 350.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 172888723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).