N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide

C18H19ClN2O4S2 — CID 87052765

IUPACN-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](NC(=O)c4cccs4)[C@H]2C3)cc1Cl
InChIInChI=1S/C18H19ClN2O4S2/c1-25-16-5-4-12(9-13(16)19)27(23,24)21-10-11-7-14(15(21)8-11)20-18(22)17-3-2-6-26-17/h2-6,9,11,14-15H,7-8,10H2,1H3,(H,20,22)/t11-,14+,15-/m1/s1
InChIKeyZHVNBJXSHMPSER-BYCMXARLSA-N
MW426.95 g/mol
LogP2.99
Rot. Bonds5

About N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide

N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide (PubChem CID 87052765) has the molecular formula C18H19ClN2O4S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
PubChem CID87052765
Molecular FormulaC18H19ClN2O4S2
Molecular Weight426.95 g/mol
Exact Mass426.05
IUPAC NameN-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](NC(=O)c4cccs4)[C@H]2C3)cc1Cl
InChIInChI=1S/C18H19ClN2O4S2/c1-25-16-5-4-12(9-13(16)19)27(23,24)21-10-11-7-14(15(21)8-11)20-18(22)17-3-2-6-26-17/h2-6,9,11,14-15H,7-8,10H2,1H3,(H,20,22)/t11-,14+,15-/m1/s1
InChIKeyZHVNBJXSHMPSER-BYCMXARLSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184777
N-[(3-chloro-4-methoxyphenyl)carbamoyl]thiophene-2-carboxamide
CID 110866426
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
N-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)ethyl]thiophene-2-carboxamide
CID 113070260
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid
CID 154744802
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
(2R,5R)-4-(3-chloro-4-methoxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 51943139
N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide
CID 9479284

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide (CID 87052765) is N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](NC(=O)c4cccs4)[C@H]2C3)cc1Cl.
What is the InChIKey of N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The InChIKey is ZHVNBJXSHMPSER-BYCMXARLSA-N. The full InChI is InChI=1S/C18H19ClN2O4S2/c1-25-16-5-4-12(9-13(16)19)27(23,24)21-10-11-7-14(15(21)8-11)20-18(22)17-3-2-6-26-17/h2-6,9,11,14-15H,7-8,10H2,1H3,(H,20,22)/t11-,14+,15-/m1/s1.
What are the key properties of N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,6S)-2-(3-chloro-4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87052765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).