2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

C20H25FN2O3S2 — CID 69383229

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H25FN2O3S2/c1-20(2,3)15-6-8-16(9-7-15)27-13-19(24)22-12-14-5-10-18(17(21)11-14)23-28(4,25)26/h5-11,23H,12-13H2,1-4H3,(H,22,24)
InChIKeyKMHUZGPGYMMNNB-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.90
Rot. Bonds7

About 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 69383229) has the molecular formula C20H25FN2O3S2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID69383229
Molecular FormulaC20H25FN2O3S2
Molecular Weight424.56 g/mol
Exact Mass424.13
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H25FN2O3S2/c1-20(2,3)15-6-8-16(9-7-15)27-13-19(24)22-12-14-5-10-18(17(21)11-14)23-28(4,25)26/h5-11,23H,12-13H2,1-4H3,(H,22,24)
InChIKeyKMHUZGPGYMMNNB-UHFFFAOYSA-N
XLogP3.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55711321
2-[4-tert-butyl-2-(trifluoromethyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69404959
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
N-[(4-tert-butylphenyl)methyl]-1-[3-fluoro-4-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 57401678
2-(2-bromo-4-tert-butyl-5-fluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 24785186
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride
CID 158585556
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (CID 69383229) is 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is CC(C)(C)c1ccc(SCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is KMHUZGPGYMMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S2/c1-20(2,3)15-6-8-16(9-7-15)27-13-19(24)22-12-14-5-10-18(17(21)11-14)23-28(4,25)26/h5-11,23H,12-13H2,1-4H3,(H,22,24).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 424.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 69383229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).