N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide

C28H42N2O3S2 — CID 146385137

IUPACN-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(N(CC(C)C)c2sc3c(c2C)C(C)(C)CCC3(C)C)ccc1C(C)=O
InChIInChI=1S/C28H42N2O3S2/c1-10-15-35(32,33)29-23-16-21(11-12-22(23)20(5)31)30(17-18(2)3)26-19(4)24-25(34-26)28(8,9)14-13-27(24,6)7/h11-12,16,18,29H,10,13-15,17H2,1-9H3
InChIKeyQYWQNZIEBBSAGJ-UHFFFAOYSA-N
MW518.79 g/mol
LogP7.55
Rot. Bonds9

About N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide

N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide (PubChem CID 146385137) has the molecular formula C28H42N2O3S2 and a molecular weight of 518.79 g/mol. Its IUPAC name is N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide
PubChem CID146385137
Molecular FormulaC28H42N2O3S2
Molecular Weight518.79 g/mol
Exact Mass518.26
IUPAC NameN-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(N(CC(C)C)c2sc3c(c2C)C(C)(C)CCC3(C)C)ccc1C(C)=O
InChIInChI=1S/C28H42N2O3S2/c1-10-15-35(32,33)29-23-16-21(11-12-22(23)20(5)31)30(17-18(2)3)26-19(4)24-25(34-26)28(8,9)14-13-27(24,6)7/h11-12,16,18,29H,10,13-15,17H2,1-9H3
InChIKeyQYWQNZIEBBSAGJ-UHFFFAOYSA-N
XLogP7.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide (CID 146385137) is N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(N(CC(C)C)c2sc3c(c2C)C(C)(C)CCC3(C)C)ccc1C(C)=O.
What is the InChIKey of N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide?
The InChIKey is QYWQNZIEBBSAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3S2/c1-10-15-35(32,33)29-23-16-21(11-12-22(23)20(5)31)30(17-18(2)3)26-19(4)24-25(34-26)28(8,9)14-13-27(24,6)7/h11-12,16,18,29H,10,13-15,17H2,1-9H3.
What are the key properties of N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide?
N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide has a molecular weight of 518.79 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-5-[2-methylpropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146385137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).