3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide

C16H29N5O3S — CID 134708868

IUPAC3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCc1nn(C)cc1C(=O)N1CCCN(CCCS(=O)(=O)N(C)C)CC1
InChIInChI=1S/C16H29N5O3S/c1-14-15(13-19(4)17-14)16(22)21-9-5-7-20(10-11-21)8-6-12-25(23,24)18(2)3/h13H,5-12H2,1-4H3
InChIKeyORJTXEVPAQBFOM-UHFFFAOYSA-N
MW371.51 g/mol
LogP0.16
Rot. Bonds6

About 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 134708868) has the molecular formula C16H29N5O3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID134708868
Molecular FormulaC16H29N5O3S
Molecular Weight371.51 g/mol
Exact Mass371.20
IUPAC Name3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCc1nn(C)cc1C(=O)N1CCCN(CCCS(=O)(=O)N(C)C)CC1
InChIInChI=1S/C16H29N5O3S/c1-14-15(13-19(4)17-14)16(22)21-9-5-7-20(10-11-21)8-6-12-25(23,24)18(2)3/h13H,5-12H2,1-4H3
InChIKeyORJTXEVPAQBFOM-UHFFFAOYSA-N
XLogP0.16
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 134708868) is 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide is Cc1nn(C)cc1C(=O)N1CCCN(CCCS(=O)(=O)N(C)C)CC1.
What is the InChIKey of 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is ORJTXEVPAQBFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3S/c1-14-15(13-19(4)17-14)16(22)21-9-5-7-20(10-11-21)8-6-12-25(23,24)18(2)3/h13H,5-12H2,1-4H3.
What are the key properties of 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 371.51 g/mol, XLogP of 0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 134708868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).