2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide

C23H27ClINO3S — CID 163452412

IUPAC2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(C3CCCCC[C@@H](I)CC3)c2)c(Cl)c1
InChIInChI=1S/C23H27ClINO3S/c1-30(28,29)20-12-13-21(22(24)15-20)23(27)26-19-9-5-7-17(14-19)16-6-3-2-4-8-18(25)11-10-16/h5,7,9,12-16,18H,2-4,6,8,10-11H2,1H3,(H,26,27)/t16?,18-/m1/s1
InChIKeyBHRDOPHIDRLNQK-UHUGOGIASA-N
MW559.90 g/mol
LogP6.63
Rot. Bonds4

About 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide

2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 163452412) has the molecular formula C23H27ClINO3S and a molecular weight of 559.90 g/mol. Its IUPAC name is 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide
PubChem CID163452412
Molecular FormulaC23H27ClINO3S
Molecular Weight559.90 g/mol
Exact Mass559.04
IUPAC Name2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(C3CCCCC[C@@H](I)CC3)c2)c(Cl)c1
InChIInChI=1S/C23H27ClINO3S/c1-30(28,29)20-12-13-21(22(24)15-20)23(27)26-19-9-5-7-17(14-19)16-6-3-2-4-8-18(25)11-10-16/h5,7,9,12-16,18H,2-4,6,8,10-11H2,1H3,(H,26,27)/t16?,18-/m1/s1
InChIKeyBHRDOPHIDRLNQK-UHUGOGIASA-N
XLogP6.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.90
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678
N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide
CID 142392205
2-chloro-5-methylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]benzamide
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2-chloro-N-[3-(1H-indazol-3-yl)phenyl]-4-methylsulfonylbenzamide
CID 50914465
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1-(2-chloro-4-cyclohexylphenyl)ethanone
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1-[(4-cyclohexylphenyl)-phenylmethyl]-3-(3-methylsulfonylphenyl)urea
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2-chloro-N-[3-[6-(dimethylamino)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74763767
N-[3-[(4-cyclohexylphenyl)sulfonylamino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 52689645
N-(3-acetamidophenyl)-2-chloro-4-(methanesulfonamido)benzamide
CID 28635588
4-(benzenesulfonamido)-2-chloro-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 99942022
2-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-fluorobenzamide
CID 31288662

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide (CID 163452412) is 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(C3CCCCC[C@@H](I)CC3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is BHRDOPHIDRLNQK-UHUGOGIASA-N. The full InChI is InChI=1S/C23H27ClINO3S/c1-30(28,29)20-12-13-21(22(24)15-20)23(27)26-19-9-5-7-17(14-19)16-6-3-2-4-8-18(25)11-10-16/h5,7,9,12-16,18H,2-4,6,8,10-11H2,1H3,(H,26,27)/t16?,18-/m1/s1.
What are the key properties of 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide?
2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 559.90 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 163452412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).