5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide

C18H21ClFNO5S2 — CID 154806654

IUPAC5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(N(C(C)C)S(=O)(=O)c2cc(Cl)ccc2CS(C)(=O)=O)cc1F
InChIInChI=1S/C18H21ClFNO5S2/c1-12(2)21(15-7-8-17(26-3)16(20)10-15)28(24,25)18-9-14(19)6-5-13(18)11-27(4,22)23/h5-10,12H,11H2,1-4H3
InChIKeyAZRBFINOIAPTIT-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.64
Rot. Bonds7

About 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide

5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 154806654) has the molecular formula C18H21ClFNO5S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID154806654
Molecular FormulaC18H21ClFNO5S2
Molecular Weight449.95 g/mol
Exact Mass449.05
IUPAC Name5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(N(C(C)C)S(=O)(=O)c2cc(Cl)ccc2CS(C)(=O)=O)cc1F
InChIInChI=1S/C18H21ClFNO5S2/c1-12(2)21(15-7-8-17(26-3)16(20)10-15)28(24,25)18-9-14(19)6-5-13(18)11-27(4,22)23/h5-10,12H,11H2,1-4H3
InChIKeyAZRBFINOIAPTIT-UHFFFAOYSA-N
XLogP3.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[1-(4-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 46023207
5-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 42842005
N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
CID 42841994
2,5-dichloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 4789845
5-chloro-N-(4-chlorophenyl)-2-methoxy-N-methylbenzenesulfonamide
CID 3517707
5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023144
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-(4-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylpropanamide
CID 3720706
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 55873231
(4-chloro-2-methoxyphenyl)methanesulfonyl chloride
CID 84708491
1-fluoro-4-methoxy-2-(methylsulfonylmethyl)benzene
CID 130132950
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide (CID 154806654) is 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide is COc1ccc(N(C(C)C)S(=O)(=O)c2cc(Cl)ccc2CS(C)(=O)=O)cc1F.
What is the InChIKey of 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AZRBFINOIAPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO5S2/c1-12(2)21(15-7-8-17(26-3)16(20)10-15)28(24,25)18-9-14(19)6-5-13(18)11-27(4,22)23/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide?
5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 449.95 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-fluoro-4-methoxyphenyl)-2-(methylsulfonylmethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 154806654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).