N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide

C21H26N4O3S — CID 98606904

IUPACN-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C21H26N4O3S/c1-13-11-23-20(12-22-13)21(26)24-17-5-7-18(8-6-17)29(27,28)25-14(2)19-10-15-3-4-16(19)9-15/h5-8,11-12,14-16,19,25H,3-4,9-10H2,1-2H3,(H,24,26)/t14-,15-,16-,19+/m0/s1
InChIKeyPDSHEVHHSRORCH-IUVQAAGXSA-N
MW414.53 g/mol
LogP3.14
Rot. Bonds6

About N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide

N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide (PubChem CID 98606904) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide
PubChem CID98606904
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C21H26N4O3S/c1-13-11-23-20(12-22-13)21(26)24-17-5-7-18(8-6-17)29(27,28)25-14(2)19-10-15-3-4-16(19)9-15/h5-8,11-12,14-16,19,25H,3-4,9-10H2,1-2H3,(H,24,26)/t14-,15-,16-,19+/m0/s1
InChIKeyPDSHEVHHSRORCH-IUVQAAGXSA-N
XLogP3.14
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,5-dimethylbenzamide
CID 98402946
cis-(1S,2R)-N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 124838412
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 129376889
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721
N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 98598828
N-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-propan-2-yloxybenzamide
CID 98402973
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]oxolane-3-carboxamide
CID 128950643
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 98371302
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376416

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide (CID 98606904) is N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cn1.
What is the InChIKey of N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is PDSHEVHHSRORCH-IUVQAAGXSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-11-23-20(12-22-13)21(26)24-17-5-7-18(8-6-17)29(27,28)25-14(2)19-10-15-3-4-16(19)9-15/h5-8,11-12,14-16,19,25H,3-4,9-10H2,1-2H3,(H,24,26)/t14-,15-,16-,19+/m0/s1.
What are the key properties of N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide?
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 98606904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).