3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide

C15H28N4O2S — CID 91842438

IUPAC3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(CCCS(=O)(=O)N(C)C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C15H28N4O2S/c1-18(2)22(20,21)11-7-10-19(3)12-15-13-8-5-4-6-9-14(13)16-17-15/h4-12H2,1-3H3,(H,16,17)
InChIKeyVANNSKLAAQYQJN-UHFFFAOYSA-N
MW328.48 g/mol
LogP1.39
Rot. Bonds7

About 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide

3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 91842438) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide
PubChem CID91842438
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Name3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(CCCS(=O)(=O)N(C)C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C15H28N4O2S/c1-18(2)22(20,21)11-7-10-19(3)12-15-13-8-5-4-6-9-14(13)16-17-15/h4-12H2,1-3H3,(H,16,17)
InChIKeyVANNSKLAAQYQJN-UHFFFAOYSA-N
XLogP1.39
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide (CID 91842438) is 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide is CN(CCCS(=O)(=O)N(C)C)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is VANNSKLAAQYQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-18(2)22(20,21)11-7-10-19(3)12-15-13-8-5-4-6-9-14(13)16-17-15/h4-12H2,1-3H3,(H,16,17).
What are the key properties of 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide?
3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 328.48 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 91842438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).