N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide

C18H21N3O3S2 — CID 70026198

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1-c1csc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)c1
InChIInChI=1S/C18H21N3O3S2/c1-26(23,24)21-14-5-3-2-4-13(14)11-8-17(25-10-11)18(22)20-16-9-12-6-7-15(16)19-12/h2-5,8,10,12,15-16,19,21H,6-7,9H2,1H3,(H,20,22)/t12-,15+,16-/m1/s1
InChIKeyQBYLUVPJVPMKKK-UHOFOFEASA-N
MW391.52 g/mol
LogP2.41
Rot. Bonds5

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide (PubChem CID 70026198) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
PubChem CID70026198
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1-c1csc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)c1
InChIInChI=1S/C18H21N3O3S2/c1-26(23,24)21-14-5-3-2-4-13(14)11-8-17(25-10-11)18(22)20-16-9-12-6-7-15(16)19-12/h2-5,8,10,12,15-16,19,21H,6-7,9H2,1H3,(H,20,22)/t12-,15+,16-/m1/s1
InChIKeyQBYLUVPJVPMKKK-UHOFOFEASA-N
XLogP2.41
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide (CID 70026198) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide is CS(=O)(=O)Nc1ccccc1-c1csc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
The InChIKey is QBYLUVPJVPMKKK-UHOFOFEASA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-26(23,24)21-14-5-3-2-4-13(14)11-8-17(25-10-11)18(22)20-16-9-12-6-7-15(16)19-12/h2-5,8,10,12,15-16,19,21H,6-7,9H2,1H3,(H,20,22)/t12-,15+,16-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 70026198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).