N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C18H20ClNOS — CID 7987976

IUPACN-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNOS/c1-18(2,3)20-17(21)14-6-4-13(5-7-14)12-22-16-10-8-15(19)9-11-16/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyCOIVUJFTARXDEL-UHFFFAOYSA-N
MW333.88 g/mol
LogP5.16
Rot. Bonds4

About N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 7987976) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID7987976
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC NameN-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNOS/c1-18(2,3)20-17(21)14-6-4-13(5-7-14)12-22-16-10-8-15(19)9-11-16/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyCOIVUJFTARXDEL-UHFFFAOYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.88
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 3097669
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
CID 124544511
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
CID 3097680
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 46763987
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-5-methylpyrazine-2-carbohydrazide
CID 43002203
4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 112793477
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
CID 24537705
(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 7987976) is N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is CC(C)(C)NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is COIVUJFTARXDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-18(2,3)20-17(21)14-6-4-13(5-7-14)12-22-16-10-8-15(19)9-11-16/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 333.88 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 7987976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).