N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide

C19H22N2O5S2 — CID 87052937

IUPACN-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
SMILESCOc1cc(OC)cc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H22N2O5S2/c1-25-15-7-12(8-16(10-15)26-2)19(22)21-11-13-6-14(21)9-17(13)20-28(23,24)18-4-3-5-27-18/h3-5,7-8,10,13-14,17,20H,6,9,11H2,1-2H3/t13-,14-,17-/m0/s1
InChIKeyPZPVWBMVVYNQBD-ZQIUZPCESA-N
MW422.53 g/mol
LogP2.35
Rot. Bonds6

About N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide

N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide (PubChem CID 87052937) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
PubChem CID87052937
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC NameN-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
SMILESCOc1cc(OC)cc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H22N2O5S2/c1-25-15-7-12(8-16(10-15)26-2)19(22)21-11-13-6-14(21)9-17(13)20-28(23,24)18-4-3-5-27-18/h3-5,7-8,10,13-14,17,20H,6,9,11H2,1-2H3/t13-,14-,17-/m0/s1
InChIKeyPZPVWBMVVYNQBD-ZQIUZPCESA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602209
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide
CID 156601654
N-[(4-methoxyphenyl)methyl]-6-(thiophen-2-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602034
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
N-[(1S,4S,5S)-2-(2,4-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzamide
CID 53184800
N,N-diethyl-6-(thiophen-2-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156609906
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272689
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 108555881
N-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiophene-2-sulfonamide
CID 73133417
2-(thiophen-2-ylsulfonylamino)cyclopentane-1-carboxylic acid
CID 64816831
(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 78984399
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide (CID 87052937) is N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide is COc1cc(OC)cc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
The InChIKey is PZPVWBMVVYNQBD-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-25-15-7-12(8-16(10-15)26-2)19(22)21-11-13-6-14(21)9-17(13)20-28(23,24)18-4-3-5-27-18/h3-5,7-8,10,13-14,17,20H,6,9,11H2,1-2H3/t13-,14-,17-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide?
N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide has a molecular weight of 422.53 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 87052937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).