N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide

C22H33N3O5S — CID 67720688

IUPACN-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
SMILESCOc1cc(OC)c(S(N)(=O)=O)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C22H33N3O5S/c1-29-18-12-19(30-2)20(31(23,27)28)11-17(18)22(26)24-16-9-10-25(13-16)21-14-5-3-6-15(21)8-4-7-14/h11-12,14-16,21H,3-10,13H2,1-2H3,(H,24,26)(H2,23,27,28)/t14?,15?,16-,21?/m0/s1
InChIKeyVCIVQGTXUBMGBY-SAAHUIRJSA-N
MW451.59 g/mol
LogP2.12
Rot. Bonds6

About N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide

N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide (PubChem CID 67720688) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
PubChem CID67720688
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC NameN-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
SMILESCOc1cc(OC)c(S(N)(=O)=O)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C22H33N3O5S/c1-29-18-12-19(30-2)20(31(23,27)28)11-17(18)22(26)24-16-9-10-25(13-16)21-14-5-3-6-15(21)8-4-7-14/h11-12,14-16,21H,3-10,13H2,1-2H3,(H,24,26)(H2,23,27,28)/t14?,15?,16-,21?/m0/s1
InChIKeyVCIVQGTXUBMGBY-SAAHUIRJSA-N
XLogP2.12
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide?
The IUPAC name of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide (CID 67720688) is N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide.
What is the SMILES notation for N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide?
The canonical SMILES for N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide is COc1cc(OC)c(S(N)(=O)=O)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1.
What is the InChIKey of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide?
The InChIKey is VCIVQGTXUBMGBY-SAAHUIRJSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-29-18-12-19(30-2)20(31(23,27)28)11-17(18)22(26)24-16-9-10-25(13-16)21-14-5-3-6-15(21)8-4-7-14/h11-12,14-16,21H,3-10,13H2,1-2H3,(H,24,26)(H2,23,27,28)/t14?,15?,16-,21?/m0/s1.
What are the key properties of N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide?
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide has a molecular weight of 451.59 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide is sourced from PubChem (CID 67720688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).