4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide

C29H33FN2O3S — CID 142827887

IUPAC4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide
SMILESC/C=C/C1CCc2cc(NS(=O)(=O)c3ccc(N(C)Cc4ccc(F)cc4)cc3)c(OC)cc2CC1
InChIInChI=1S/C29H33FN2O3S/c1-4-5-21-6-10-23-18-28(29(35-3)19-24(23)11-7-21)31-36(33,34)27-16-14-26(15-17-27)32(2)20-22-8-12-25(30)13-9-22/h4-5,8-9,12-19,21,31H,6-7,10-11,20H2,1-3H3/b5-4+
InChIKeyLHDHEDGXORLYLU-SNAWJCMRSA-N
MW508.66 g/mol
LogP6.34
Rot. Bonds8

About 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide

4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide (PubChem CID 142827887) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide
PubChem CID142827887
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide
SMILESC/C=C/C1CCc2cc(NS(=O)(=O)c3ccc(N(C)Cc4ccc(F)cc4)cc3)c(OC)cc2CC1
InChIInChI=1S/C29H33FN2O3S/c1-4-5-21-6-10-23-18-28(29(35-3)19-24(23)11-7-21)31-36(33,34)27-16-14-26(15-17-27)32(2)20-22-8-12-25(30)13-9-22/h4-5,8-9,12-19,21,31H,6-7,10-11,20H2,1-3H3/b5-4+
InChIKeyLHDHEDGXORLYLU-SNAWJCMRSA-N
XLogP6.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)methylamino]-N-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride
CID 10346073
N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 118074227
2-(4-fluorophenyl)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 34091807
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-fluorobenzenesulfonamide
CID 91650299
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
4-fluoro-N-[5-(methanesulfonamido)-2-methoxyphenyl]benzenesulfonamide
CID 8903058
N-(5-chloro-2,4-dimethoxyphenyl)-4-(dimethylamino)benzenesulfonamide
CID 167884327
4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 24547198
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
N-(2,3-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 3576205
N-[4-(dimethylamino)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 169371060

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide (CID 142827887) is 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide is C/C=C/C1CCc2cc(NS(=O)(=O)c3ccc(N(C)Cc4ccc(F)cc4)cc3)c(OC)cc2CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide?
The InChIKey is LHDHEDGXORLYLU-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-4-5-21-6-10-23-18-28(29(35-3)19-24(23)11-7-21)31-36(33,34)27-16-14-26(15-17-27)32(2)20-22-8-12-25(30)13-9-22/h4-5,8-9,12-19,21,31H,6-7,10-11,20H2,1-3H3/b5-4+.
What are the key properties of 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide?
4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide has a molecular weight of 508.66 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142827887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).