N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide

C18H22N4O3S2 — CID 90644076

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIInChI=1S/C18H22N4O3S2/c23-27(24,17-7-3-14-26-17)19-8-4-9-21-10-12-22(13-11-21)18-15-5-1-2-6-16(15)25-20-18/h1-3,5-7,14,19H,4,8-13H2
InChIKeyVIYCCCHLLWDXDN-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.38
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide (PubChem CID 90644076) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
PubChem CID90644076
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIInChI=1S/C18H22N4O3S2/c23-27(24,17-7-3-14-26-17)19-8-4-9-21-10-12-22(13-11-21)18-15-5-1-2-6-16(15)25-20-18/h1-3,5-7,14,19H,4,8-13H2
InChIKeyVIYCCCHLLWDXDN-UHFFFAOYSA-N
XLogP2.38
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 66801158
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
CID 66801271
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide
CID 162674158
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
CID 56944086
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 56944186
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944664
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide
CID 66800910
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66800926
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801018
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide
CID 66801116
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
CID 66801226
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide
CID 66801259

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide (CID 90644076) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide?
The InChIKey is VIYCCCHLLWDXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c23-27(24,17-7-3-14-26-17)19-8-4-9-21-10-12-22(13-11-21)18-15-5-1-2-6-16(15)25-20-18/h1-3,5-7,14,19H,4,8-13H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide has a molecular weight of 406.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 90644076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).