2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide

C23H31N2O5PS3 — CID 18551658

IUPAC2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCCCSc1nc2ccc(S(=O)(=O)NC(Cc3ccccc3)P(=O)(OCC)OCC)cc2s1
InChIInChI=1S/C23H31N2O5PS3/c1-4-7-15-32-23-24-20-14-13-19(17-21(20)33-23)34(27,28)25-22(16-18-11-9-8-10-12-18)31(26,29-5-2)30-6-3/h8-14,17,22,25H,4-7,15-16H2,1-3H3
InChIKeyAICGACMOHASJAW-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.30
Rot. Bonds14

About 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide

2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 18551658) has the molecular formula C23H31N2O5PS3 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID18551658
Molecular FormulaC23H31N2O5PS3
Molecular Weight542.69 g/mol
Exact Mass542.11
IUPAC Name2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCCCSc1nc2ccc(S(=O)(=O)NC(Cc3ccccc3)P(=O)(OCC)OCC)cc2s1
InChIInChI=1S/C23H31N2O5PS3/c1-4-7-15-32-23-24-20-14-13-19(17-21(20)33-23)34(27,28)25-22(16-18-11-9-8-10-12-18)31(26,29-5-2)30-6-3/h8-14,17,22,25H,4-7,15-16H2,1-3H3
InChIKeyAICGACMOHASJAW-UHFFFAOYSA-N
XLogP6.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 141031818
2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide
CID 18551635
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
CID 20577791
methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
CID 90746157
(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
CID 87887951
(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
CID 70023771
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10298650
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide (CID 18551658) is 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide is CCCCSc1nc2ccc(S(=O)(=O)NC(Cc3ccccc3)P(=O)(OCC)OCC)cc2s1.
What is the InChIKey of 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is AICGACMOHASJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2O5PS3/c1-4-7-15-32-23-24-20-14-13-19(17-21(20)33-23)34(27,28)25-22(16-18-11-9-8-10-12-18)31(26,29-5-2)30-6-3/h8-14,17,22,25H,4-7,15-16H2,1-3H3.
What are the key properties of 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 542.69 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 18551658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).