N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide

C19H23N3O3S2 — CID 70131199

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1N(C(=O)c1cccs1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C19H23N3O3S2/c1-27(24,25)20-15-5-2-3-6-16(15)22(19(23)18-7-4-12-26-18)17-13-21-10-8-14(17)9-11-21/h2-7,12,14,17,20H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyGGGNISLAFJCRRC-KRWDZBQOSA-N
MW405.55 g/mol
LogP2.86
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide (PubChem CID 70131199) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
PubChem CID70131199
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1N(C(=O)c1cccs1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C19H23N3O3S2/c1-27(24,25)20-15-5-2-3-6-16(15)22(19(23)18-7-4-12-26-18)17-13-21-10-8-14(17)9-11-21/h2-7,12,14,17,20H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyGGGNISLAFJCRRC-KRWDZBQOSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(thiophene-2-carbonyl)phenyl]methanesulfonamide
CID 11140539
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
CID 18182099
N-[2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 55567595
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid
CID 90717423
3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane
CID 58279934
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
N-(1-ethylsulfonylpiperidin-4-yl)thiophene-2-carboxamide
CID 47150062
N-[1-[[2-(methanesulfonamido)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55723714
N-[(Z)-3-anilinobut-2-enimidoyl]-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 137249656
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]thiophene-2-carboxamide
CID 113069660
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 70138349

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide (CID 70131199) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide is CS(=O)(=O)Nc1ccccc1N(C(=O)c1cccs1)[C@H]1CN2CCC1CC2.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
The InChIKey is GGGNISLAFJCRRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-27(24,25)20-15-5-2-3-6-16(15)22(19(23)18-7-4-12-26-18)17-13-21-10-8-14(17)9-11-21/h2-7,12,14,17,20H,8-11,13H2,1H3/t17-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 70131199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).