N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide

C19H21FN2O5S2 — CID 129357224

IUPACN-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C19H21FN2O5S2/c1-14(23)21-15-6-8-16(9-7-15)29(26,27)22-11-10-19(28(24,25)13-12-22)17-4-2-3-5-18(17)20/h2-9,19H,10-13H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyNXZNCBGXXSZMDC-IBGZPJMESA-N
MW440.52 g/mol
LogP2.33
Rot. Bonds4

About N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide

N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide (PubChem CID 129357224) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
PubChem CID129357224
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC NameN-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C19H21FN2O5S2/c1-14(23)21-15-6-8-16(9-7-15)29(26,27)22-11-10-19(28(24,25)13-12-22)17-4-2-3-5-18(17)20/h2-9,19H,10-13H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyNXZNCBGXXSZMDC-IBGZPJMESA-N
XLogP2.33
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide with MolForge

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Related Compounds

methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
CID 119104376
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477348
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192622
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 24614374
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide (CID 129357224) is N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)cc1.
What is the InChIKey of N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide?
The InChIKey is NXZNCBGXXSZMDC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c1-14(23)21-15-6-8-16(9-7-15)29(26,27)22-11-10-19(28(24,25)13-12-22)17-4-2-3-5-18(17)20/h2-9,19H,10-13H2,1H3,(H,21,23)/t19-/m0/s1.
What are the key properties of N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide has a molecular weight of 440.52 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 129357224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).