N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide

C16H16ClNO3S2 — CID 51177453

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H16ClNO3S2/c1-3-9-18(11-13-7-8-15(17)22-13)16(19)12-5-4-6-14(10-12)23(2,20)21/h3-8,10H,1,9,11H2,2H3
InChIKeyYNUHOHYJTXLXTR-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.63
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide

N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide (PubChem CID 51177453) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
PubChem CID51177453
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H16ClNO3S2/c1-3-9-18(11-13-7-8-15(17)22-13)16(19)12-5-4-6-14(10-12)23(2,20)21/h3-8,10H,1,9,11H2,2H3
InChIKeyYNUHOHYJTXLXTR-UHFFFAOYSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 78792313
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 39735471
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 39735531
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 107952045
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
CID 107982446
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-N-prop-2-enyl-1H-pyridine-2-carboxamide
CID 107362754
3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8694053
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 33197909

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide (CID 51177453) is N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide?
The InChIKey is YNUHOHYJTXLXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c1-3-9-18(11-13-7-8-15(17)22-13)16(19)12-5-4-6-14(10-12)23(2,20)21/h3-8,10H,1,9,11H2,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide has a molecular weight of 369.90 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 51177453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).