N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide

C16H16N2O3S2 — CID 7526670

IUPACN-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide
SMILESC[C@@H]1C(=O)N2CCCc3cc(NS(=O)(=O)c4cccs4)cc1c32
InChIInChI=1S/C16H16N2O3S2/c1-10-13-9-12(17-23(20,21)14-5-3-7-22-14)8-11-4-2-6-18(15(11)13)16(10)19/h3,5,7-10,17H,2,4,6H2,1H3/t10-/m0/s1
InChIKeyGXQRIVCRJULICE-JTQLQIEISA-N
MW348.45 g/mol
LogP2.95
Rot. Bonds3

About N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide

N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide (PubChem CID 7526670) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide
PubChem CID7526670
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide
SMILESC[C@@H]1C(=O)N2CCCc3cc(NS(=O)(=O)c4cccs4)cc1c32
InChIInChI=1S/C16H16N2O3S2/c1-10-13-9-12(17-23(20,21)14-5-3-7-22-14)8-11-4-2-6-18(15(11)13)16(10)19/h3,5,7-10,17H,2,4,6H2,1H3/t10-/m0/s1
InChIKeyGXQRIVCRJULICE-JTQLQIEISA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

2-methoxy-5-methyl-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 16823215
(3S)-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161350
(3R)-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161351
N-(4-chlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584720
(3R)-N-(4-bromophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 51467867
3-methyl-2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584753
(3R)-3-methyl-N-(2-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161379
(3S)-N-(3-chloro-4-methoxyphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526851
N-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7635774
(3S)-N-(2,3-dichlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526859
methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate
CID 7526641
(3R)-N-[(2S)-butan-2-yl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526762

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide (CID 7526670) is N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide is C[C@@H]1C(=O)N2CCCc3cc(NS(=O)(=O)c4cccs4)cc1c32.
What is the InChIKey of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide?
The InChIKey is GXQRIVCRJULICE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-10-13-9-12(17-23(20,21)14-5-3-7-22-14)8-11-4-2-6-18(15(11)13)16(10)19/h3,5,7-10,17H,2,4,6H2,1H3/t10-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide?
N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide has a molecular weight of 348.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 7526670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).