3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide

C21H25FN2O4S — CID 26241498

IUPAC3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H25FN2O4S/c1-28-19-11-10-16(21(25)23-15-17-8-4-5-9-18(17)22)14-20(19)29(26,27)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,23,25)
InChIKeyKYRMPBDDSDEIPX-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.33
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide

3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide (PubChem CID 26241498) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
PubChem CID26241498
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H25FN2O4S/c1-28-19-11-10-16(21(25)23-15-17-8-4-5-9-18(17)22)14-20(19)29(26,27)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,23,25)
InChIKeyKYRMPBDDSDEIPX-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261543
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17492372
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide (CID 26241498) is 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide?
The InChIKey is KYRMPBDDSDEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-28-19-11-10-16(21(25)23-15-17-8-4-5-9-18(17)22)14-20(19)29(26,27)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide?
3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide has a molecular weight of 420.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 26241498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).