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

C19H24N4O3S2 — CID 56944086

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIInChI=1S/C19H24N4O3S2/c24-28(25,18-8-5-15-27-18)20-9-3-4-10-22-11-13-23(14-12-22)19-16-6-1-2-7-17(16)26-21-19/h1-2,5-8,15,20H,3-4,9-14H2
InChIKeyQOUKQMLUTNKYNS-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.77
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide (PubChem CID 56944086) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
PubChem CID56944086
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIInChI=1S/C19H24N4O3S2/c24-28(25,18-8-5-15-27-18)20-9-3-4-10-22-11-13-23(14-12-22)19-16-6-1-2-7-17(16)26-21-19/h1-2,5-8,15,20H,3-4,9-14H2
InChIKeyQOUKQMLUTNKYNS-UHFFFAOYSA-N
XLogP2.77
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide (CID 56944086) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is QOUKQMLUTNKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c24-28(25,18-8-5-15-27-18)20-9-3-4-10-22-11-13-23(14-12-22)19-16-6-1-2-7-17(16)26-21-19/h1-2,5-8,15,20H,3-4,9-14H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 420.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 56944086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).