N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide

C25H32N2O5S — CID 129376370

IUPACN-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC
InChIInChI=1S/C25H32N2O5S/c1-4-32-24-15-19(7-12-23(24)31-3)25(28)26-20-8-10-21(11-9-20)33(29,30)27-16(2)22-14-17-5-6-18(22)13-17/h7-12,15-18,22,27H,4-6,13-14H2,1-3H3,(H,26,28)/t16-,17-,18-,22-/m0/s1
InChIKeyGZSMURFRUMXOSK-ORGXJRBJSA-N
MW472.61 g/mol
LogP4.45
Rot. Bonds9

About N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide

N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide (PubChem CID 129376370) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide
PubChem CID129376370
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC NameN-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC
InChIInChI=1S/C25H32N2O5S/c1-4-32-24-15-19(7-12-23(24)31-3)25(28)26-20-8-10-21(11-9-20)33(29,30)27-16(2)22-14-17-5-6-18(22)13-17/h7-12,15-18,22,27H,4-6,13-14H2,1-3H3,(H,26,28)/t16-,17-,18-,22-/m0/s1
InChIKeyGZSMURFRUMXOSK-ORGXJRBJSA-N
XLogP4.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376416
N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376413
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 129376889
N-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-propan-2-yloxybenzamide
CID 98402973
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,5-dimethylbenzamide
CID 98402946
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
3-acetamido-N-[4-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98444087
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 42906533
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide (CID 129376370) is N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC.
What is the InChIKey of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide?
The InChIKey is GZSMURFRUMXOSK-ORGXJRBJSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-4-32-24-15-19(7-12-23(24)31-3)25(28)26-20-8-10-21(11-9-20)33(29,30)27-16(2)22-14-17-5-6-18(22)13-17/h7-12,15-18,22,27H,4-6,13-14H2,1-3H3,(H,26,28)/t16-,17-,18-,22-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide?
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide has a molecular weight of 472.61 g/mol, XLogP of 4.45, 9 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,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 129376370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).