N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide

C27H28ClNOS — CID 145482594

IUPACN-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide
SMILESC=C(c1ccccc1Cl)c1ccccc1Sc1ccc(C(=O)N(C)CCCC)cc1C
InChIInChI=1S/C27H28ClNOS/c1-5-6-17-29(4)27(30)21-15-16-25(19(2)18-21)31-26-14-10-8-12-23(26)20(3)22-11-7-9-13-24(22)28/h7-16,18H,3,5-6,17H2,1-2,4H3
InChIKeyXKKRNKXKHWUERS-UHFFFAOYSA-N
MW450.05 g/mol
LogP7.73
Rot. Bonds8

About N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide

N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide (PubChem CID 145482594) has the molecular formula C27H28ClNOS and a molecular weight of 450.05 g/mol. Its IUPAC name is N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide
PubChem CID145482594
Molecular FormulaC27H28ClNOS
Molecular Weight450.05 g/mol
Exact Mass449.16
IUPAC NameN-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide
SMILESC=C(c1ccccc1Cl)c1ccccc1Sc1ccc(C(=O)N(C)CCCC)cc1C
InChIInChI=1S/C27H28ClNOS/c1-5-6-17-29(4)27(30)21-15-16-25(19(2)18-21)31-26-14-10-8-12-23(26)20(3)22-11-7-9-13-24(22)28/h7-16,18H,3,5-6,17H2,1-2,4H3
InChIKeyXKKRNKXKHWUERS-UHFFFAOYSA-N
XLogP7.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.05
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane
CID 143817549
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
4-amino-N,3-dimethyl-N-pentylbenzamide
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methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249
N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
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N-butyl-4-(diethylamino)-N-methylbenzamide
CID 78796145
N-butyl-6-[(2-chlorophenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 109156786
1-N-butyl-3-N,3-N-diethyl-1-N-methylbenzene-1,3-dicarboxamide
CID 109055821
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
4-N-butyl-4-N-methyl-2-N-[(2-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085618
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide?
The IUPAC name of N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide (CID 145482594) is N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide.
What is the SMILES notation for N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide?
The canonical SMILES for N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide is C=C(c1ccccc1Cl)c1ccccc1Sc1ccc(C(=O)N(C)CCCC)cc1C.
What is the InChIKey of N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide?
The InChIKey is XKKRNKXKHWUERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNOS/c1-5-6-17-29(4)27(30)21-15-16-25(19(2)18-21)31-26-14-10-8-12-23(26)20(3)22-11-7-9-13-24(22)28/h7-16,18H,3,5-6,17H2,1-2,4H3.
What are the key properties of N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide?
N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide has a molecular weight of 450.05 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-[1-(2-chlorophenyl)ethenyl]phenyl]sulfanyl-N,3-dimethylbenzamide is sourced from PubChem (CID 145482594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).