N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide

C27H33NO5S2 — CID 175332316

IUPACN-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
SMILESCC(C)CN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(OCC2CCOCC2)c2c1CCC2O
InChIInChI=1S/C27H33NO5S2/c1-18(2)16-28(26-15-20-5-3-4-6-24(20)34-26)35(30,31)25-10-9-23(27-21(25)7-8-22(27)29)33-17-19-11-13-32-14-12-19/h3-6,9-10,15,18-19,22,29H,7-8,11-14,16-17H2,1-2H3
InChIKeyGAVUCPLCKNCUQO-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.54
Rot. Bonds8

About N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide

N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide (PubChem CID 175332316) has the molecular formula C27H33NO5S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
PubChem CID175332316
Molecular FormulaC27H33NO5S2
Molecular Weight515.70 g/mol
Exact Mass515.18
IUPAC NameN-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
SMILESCC(C)CN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(OCC2CCOCC2)c2c1CCC2O
InChIInChI=1S/C27H33NO5S2/c1-18(2)16-28(26-15-20-5-3-4-6-24(20)34-26)35(30,31)25-10-9-23(27-21(25)7-8-22(27)29)33-17-19-11-13-32-14-12-19/h3-6,9-10,15,18-19,22,29H,7-8,11-14,16-17H2,1-2H3
InChIKeyGAVUCPLCKNCUQO-UHFFFAOYSA-N
XLogP5.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
CID 175332334
N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 171358730
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide
CID 142448932
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
4-[(1-ethenylnaphthalen-2-yl)oxymethyl]oxane
CID 176513410
methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 138518286
5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol
CID 145102936
(1S)-1-[3-methoxy-4-(oxan-4-ylmethoxy)phenyl]ethanol
CID 78931750
chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
CID 159531527
[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid
CID 63216780

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide (CID 175332316) is N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide is CC(C)CN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(OCC2CCOCC2)c2c1CCC2O.
What is the InChIKey of N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide?
The InChIKey is GAVUCPLCKNCUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S2/c1-18(2)16-28(26-15-20-5-3-4-6-24(20)34-26)35(30,31)25-10-9-23(27-21(25)7-8-22(27)29)33-17-19-11-13-32-14-12-19/h3-6,9-10,15,18-19,22,29H,7-8,11-14,16-17H2,1-2H3.
What are the key properties of N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide?
N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide has a molecular weight of 515.70 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide is sourced from PubChem (CID 175332316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).