N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide

C16H25N3O2S2 — CID 70939102

IUPACN-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1ccc2ncsc2c1
InChIInChI=1S/C16H25N3O2S2/c1-16(2,3)23(20,21)19-10-6-4-5-9-17-13-7-8-14-15(11-13)22-12-18-14/h7-8,11-12,17,19H,4-6,9-10H2,1-3H3
InChIKeyFOXZDRWPUXYEMI-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.60
Rot. Bonds8

About N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide

N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939102) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide
PubChem CID70939102
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC NameN-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1ccc2ncsc2c1
InChIInChI=1S/C16H25N3O2S2/c1-16(2,3)23(20,21)19-10-6-4-5-9-17-13-7-8-14-15(11-13)22-12-18-14/h7-8,11-12,17,19H,4-6,9-10H2,1-3H3
InChIKeyFOXZDRWPUXYEMI-UHFFFAOYSA-N
XLogP3.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide (CID 70939102) is N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCCCNc1ccc2ncsc2c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is FOXZDRWPUXYEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-16(2,3)23(20,21)19-10-6-4-5-9-17-13-7-8-14-15(11-13)22-12-18-14/h7-8,11-12,17,19H,4-6,9-10H2,1-3H3.
What are the key properties of N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide?
N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 355.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).