N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C18H17ClF3NO3S — CID 100666453

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCOc1cc2c(cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C18H17ClF3NO3S/c1-26-16-8-11-4-2-3-5-12(11)9-17(16)27(24,25)23-13-6-7-15(19)14(10-13)18(20,21)22/h6-10,23H,2-5H2,1H3
InChIKeyBKTYRGCHCRWSSO-UHFFFAOYSA-N
MW419.85 g/mol
LogP5.05
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 100666453) has the molecular formula C18H17ClF3NO3S and a molecular weight of 419.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID100666453
Molecular FormulaC18H17ClF3NO3S
Molecular Weight419.85 g/mol
Exact Mass419.06
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCOc1cc2c(cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C18H17ClF3NO3S/c1-26-16-8-11-4-2-3-5-12(11)9-17(16)27(24,25)23-13-6-7-15(19)14(10-13)18(20,21)22/h6-10,23H,2-5H2,1H3
InChIKeyBKTYRGCHCRWSSO-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 1295813
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxybenzenesulfonamide
CID 3712259
2,3-dichloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 126190415
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 27658187
3-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 1345813
3-methoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 100745693
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 25469886
4-chloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 36513836
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethylbenzenesulfonamide
CID 3775544
2-chloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 25419527
3-methoxy-N-[4-(piperidine-1-carbonyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 100504003
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911975

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 100666453) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is COc1cc2c(cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCCC2.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is BKTYRGCHCRWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3S/c1-26-16-8-11-4-2-3-5-12(11)9-17(16)27(24,25)23-13-6-7-15(19)14(10-13)18(20,21)22/h6-10,23H,2-5H2,1H3.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 419.85 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 100666453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).