N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide

C19H29FN4O4S — CID 163993670

IUPACN-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide
SMILESCCN(CCCN1CCN(c2noc3cc(F)ccc23)CC1)S(=O)(=O)C(C)CO
InChIInChI=1S/C19H29FN4O4S/c1-3-24(29(26,27)15(2)14-25)8-4-7-22-9-11-23(12-10-22)19-17-6-5-16(20)13-18(17)28-21-19/h5-6,13,15,25H,3-4,7-12,14H2,1-2H3
InChIKeyUCUKBRIYXZZGPO-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.51
Rot. Bonds9

About N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide

N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide (PubChem CID 163993670) has the molecular formula C19H29FN4O4S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide
PubChem CID163993670
Molecular FormulaC19H29FN4O4S
Molecular Weight428.53 g/mol
Exact Mass428.19
IUPAC NameN-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide
SMILESCCN(CCCN1CCN(c2noc3cc(F)ccc23)CC1)S(=O)(=O)C(C)CO
InChIInChI=1S/C19H29FN4O4S/c1-3-24(29(26,27)15(2)14-25)8-4-7-22-9-11-23(12-10-22)19-17-6-5-16(20)13-18(17)28-21-19/h5-6,13,15,25H,3-4,7-12,14H2,1-2H3
InChIKeyUCUKBRIYXZZGPO-UHFFFAOYSA-N
XLogP1.51
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
The IUPAC name of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide (CID 163993670) is N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
The canonical SMILES for N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide is CCN(CCCN1CCN(c2noc3cc(F)ccc23)CC1)S(=O)(=O)C(C)CO.
What is the InChIKey of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
The InChIKey is UCUKBRIYXZZGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O4S/c1-3-24(29(26,27)15(2)14-25)8-4-7-22-9-11-23(12-10-22)19-17-6-5-16(20)13-18(17)28-21-19/h5-6,13,15,25H,3-4,7-12,14H2,1-2H3.
What are the key properties of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 428.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 163993670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).