N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide

C16H22N4O4S — CID 16673989

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N(C)C)cn1
InChIInChI=1S/C16H22N4O4S/c1-4-20-10-13(8-17-20)25(21,22)18-9-14(19(2)3)12-5-6-15-16(7-12)24-11-23-15/h5-8,10,14,18H,4,9,11H2,1-3H3
InChIKeyTUBUSDLZTLQYMO-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.21
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 16673989) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide
PubChem CID16673989
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N(C)C)cn1
InChIInChI=1S/C16H22N4O4S/c1-4-20-10-13(8-17-20)25(21,22)18-9-14(19(2)3)12-5-6-15-16(7-12)24-11-23-15/h5-8,10,14,18H,4,9,11H2,1-3H3
InChIKeyTUBUSDLZTLQYMO-UHFFFAOYSA-N
XLogP1.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide (CID 16673989) is N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N(C)C)cn1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is TUBUSDLZTLQYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-4-20-10-13(8-17-20)25(21,22)18-9-14(19(2)3)12-5-6-15-16(7-12)24-11-23-15/h5-8,10,14,18H,4,9,11H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 366.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 16673989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).