N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C15H23N3O3S2 — CID 100736577

IUPACN-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCN(C)C)ccc21
InChIInChI=1S/C15H23N3O3S2/c1-4-9-18-13-7-6-12(11-14(13)22-15(18)19)23(20,21)16-8-5-10-17(2)3/h6-7,11,16H,4-5,8-10H2,1-3H3
InChIKeyBIXHIPNPECRXKP-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.70
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100736577) has the molecular formula C15H23N3O3S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100736577
Molecular FormulaC15H23N3O3S2
Molecular Weight357.50 g/mol
Exact Mass357.12
IUPAC NameN-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCN(C)C)ccc21
InChIInChI=1S/C15H23N3O3S2/c1-4-9-18-13-7-6-12(11-14(13)22-15(18)19)23(20,21)16-8-5-10-17(2)3/h6-7,11,16H,4-5,8-10H2,1-3H3
InChIKeyBIXHIPNPECRXKP-UHFFFAOYSA-N
XLogP1.70
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736148
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736858
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
2-oxo-3-propyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100737775
N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736426
2-oxo-N-(oxolan-2-ylmethyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207615
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733501
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100736577) is N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NCCCN(C)C)ccc21.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is BIXHIPNPECRXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S2/c1-4-9-18-13-7-6-12(11-14(13)22-15(18)19)23(20,21)16-8-5-10-17(2)3/h6-7,11,16H,4-5,8-10H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 357.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100736577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).