N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide

C18H20N2O3S2 — CID 87052873

IUPACN-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C18H20N2O3S2/c1-12-7-8-17(24-12)18(21)20-11-13-9-14(20)10-16(13)19-25(22,23)15-5-3-2-4-6-15/h2-8,13-14,16,19H,9-11H2,1H3/t13-,14-,16-/m0/s1
InChIKeyTVBDDQZLQPHVPI-DZKIICNBSA-N
MW376.50 g/mol
LogP2.64
Rot. Bonds4

About N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide

N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide (PubChem CID 87052873) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
PubChem CID87052873
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C18H20N2O3S2/c1-12-7-8-17(24-12)18(21)20-11-13-9-14(20)10-16(13)19-25(22,23)15-5-3-2-4-6-15/h2-8,13-14,16,19H,9-11H2,1H3/t13-,14-,16-/m0/s1
InChIKeyTVBDDQZLQPHVPI-DZKIICNBSA-N
XLogP2.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(trifluoromethyl)thiophene-2-carbonyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 156602194
5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602241
5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602209
N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 87052876
5-(benzenesulfonamido)-N-(2,3-dihydro-1H-inden-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602227
N-[2-[4-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-sulfonamide
CID 156609929
1-(5-methylthiophene-2-carbonyl)azetidine-2-carboxylic acid
CID 130645542
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
4-methoxy-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 24700309
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243
(2-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 18711915
(5-methylthiophen-2-yl)-[(1R,3S)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]methanone
CID 97071476

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide (CID 87052873) is N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide is Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The InChIKey is TVBDDQZLQPHVPI-DZKIICNBSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-7-8-17(24-12)18(21)20-11-13-9-14(20)10-16(13)19-25(22,23)15-5-3-2-4-6-15/h2-8,13-14,16,19H,9-11H2,1H3/t13-,14-,16-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide has a molecular weight of 376.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide is sourced from PubChem (CID 87052873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).