N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide

C16H16N2O3S2 — CID 166234453

IUPACN-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)/C=C/c2scnc2C2CC2)c1
InChIInChI=1S/C16H16N2O3S2/c1-23(20,21)18-13-4-2-3-12(9-13)14(19)7-8-15-16(11-5-6-11)17-10-22-15/h2-4,7-11,18H,5-6H2,1H3/b8-7+
InChIKeyDRJMRZNNHNMDJE-BQYQJAHWSA-N
MW348.45 g/mol
LogP3.29
Rot. Bonds6

About N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide

N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 166234453) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID166234453
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)/C=C/c2scnc2C2CC2)c1
InChIInChI=1S/C16H16N2O3S2/c1-23(20,21)18-13-4-2-3-12(9-13)14(19)7-8-15-16(11-5-6-11)17-10-22-15/h2-4,7-11,18H,5-6H2,1H3/b8-7+
InChIKeyDRJMRZNNHNMDJE-BQYQJAHWSA-N
XLogP3.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
CID 91943012
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CID 127038503
N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide
CID 87742571
N-(cyclopropylmethyl)-3-(methanesulfonamido)benzamide
CID 33457615
3-(methanesulfonamido)benzoic acid;2-methylpyridine
CID 174337285
N-[3-(methanesulfonamido)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 42959478
N-[3-(4-chlorobenzoyl)phenyl]methanesulfonamide
CID 110427114
N-cyclohexyl-3-(methanesulfonamido)-N-methylbenzamide
CID 51274732
N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide
CID 71150508
N-(1-cyclopropylethyl)-3-(methanesulfonamido)-N-methylbenzamide
CID 42951669
N-[3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 36818842
N-cyclopropyl-3-(methanesulfonamido)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94822193

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide (CID 166234453) is N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C(=O)/C=C/c2scnc2C2CC2)c1.
What is the InChIKey of N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is DRJMRZNNHNMDJE-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-23(20,21)18-13-4-2-3-12(9-13)14(19)7-8-15-16(11-5-6-11)17-10-22-15/h2-4,7-11,18H,5-6H2,1H3/b8-7+.
What are the key properties of N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 348.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 166234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).