N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide

C18H21FN2O3S2 — CID 91513468

IUPACN-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide
SMILESCC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2C1N=O
InChIInChI=1S/C18H21FN2O3S2/c1-12-3-8-15-16(11-25-18(15)17(12)20-22)26(23,24)21(2)10-9-13-4-6-14(19)7-5-13/h4-7,11-12,17H,3,8-10H2,1-2H3
InChIKeyRWMMDMUBOFLPGX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.14
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide

N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide (PubChem CID 91513468) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide
PubChem CID91513468
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide
SMILESCC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2C1N=O
InChIInChI=1S/C18H21FN2O3S2/c1-12-3-8-15-16(11-25-18(15)17(12)20-22)26(23,24)21(2)10-9-13-4-6-14(19)7-5-13/h4-7,11-12,17H,3,8-10H2,1-2H3
InChIKeyRWMMDMUBOFLPGX-UHFFFAOYSA-N
XLogP4.14
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide (CID 91513468) is N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide is CC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2C1N=O.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide?
The InChIKey is RWMMDMUBOFLPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-12-3-8-15-16(11-25-18(15)17(12)20-22)26(23,24)21(2)10-9-13-4-6-14(19)7-5-13/h4-7,11-12,17H,3,8-10H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide?
N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide has a molecular weight of 396.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 91513468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).