N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide

C20H21ClFNO2S — CID 121370723

IUPACN-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(SC2CCCC[C@@H](O)C2)c1
InChIInChI=1S/C20H21ClFNO2S/c21-18-11-14(8-9-19(18)22)23-20(25)13-4-3-7-16(10-13)26-17-6-2-1-5-15(24)12-17/h3-4,7-11,15,17,24H,1-2,5-6,12H2,(H,23,25)/t15-,17?/m1/s1
InChIKeyWAFVJHOHZXAHER-LDCVWXEPSA-N
MW393.91 g/mol
LogP5.52
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide

N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide (PubChem CID 121370723) has the molecular formula C20H21ClFNO2S and a molecular weight of 393.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
PubChem CID121370723
Molecular FormulaC20H21ClFNO2S
Molecular Weight393.91 g/mol
Exact Mass393.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(SC2CCCC[C@@H](O)C2)c1
InChIInChI=1S/C20H21ClFNO2S/c21-18-11-14(8-9-19(18)22)23-20(25)13-4-3-7-16(10-13)26-17-6-2-1-5-15(24)12-17/h3-4,7-11,15,17,24H,1-2,5-6,12H2,(H,23,25)/t15-,17?/m1/s1
InChIKeyWAFVJHOHZXAHER-LDCVWXEPSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
3-[(4-tert-butylbenzoyl)amino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166664
3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
CID 109056705
N-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)pyrimidine-5-carboxamide
CID 109249827
1-N-(3-chloro-4-fluorophenyl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057416
N-(3-chloro-4-fluorophenyl)-3-ethynylbenzamide
CID 141364165
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide (CID 121370723) is N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(SC2CCCC[C@@H](O)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide?
The InChIKey is WAFVJHOHZXAHER-LDCVWXEPSA-N. The full InChI is InChI=1S/C20H21ClFNO2S/c21-18-11-14(8-9-19(18)22)23-20(25)13-4-3-7-16(10-13)26-17-6-2-1-5-15(24)12-17/h3-4,7-11,15,17,24H,1-2,5-6,12H2,(H,23,25)/t15-,17?/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide?
N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide has a molecular weight of 393.91 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide is sourced from PubChem (CID 121370723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).