N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C12H15N3O3S4 — CID 146080846

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC1(O)CSCCSC1)c1cccc2nsnc12
InChIInChI=1S/C12H15N3O3S4/c16-12(7-19-4-5-20-8-12)6-13-22(17,18)10-3-1-2-9-11(10)15-21-14-9/h1-3,13,16H,4-8H2
InChIKeyYACYUBBORRHXKD-UHFFFAOYSA-N
MW377.54 g/mol
LogP1.18
Rot. Bonds4

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 146080846) has the molecular formula C12H15N3O3S4 and a molecular weight of 377.54 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID146080846
Molecular FormulaC12H15N3O3S4
Molecular Weight377.54 g/mol
Exact Mass377.00
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC1(O)CSCCSC1)c1cccc2nsnc12
InChIInChI=1S/C12H15N3O3S4/c16-12(7-19-4-5-20-8-12)6-13-22(17,18)10-3-1-2-9-11(10)15-21-14-9/h1-3,13,16H,4-8H2
InChIKeyYACYUBBORRHXKD-UHFFFAOYSA-N
XLogP1.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71890485
N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 62542530
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953208
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide
CID 146080228
N-[(2-bromophenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 61413865

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 146080846) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCC1(O)CSCCSC1)c1cccc2nsnc12.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is YACYUBBORRHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S4/c16-12(7-19-4-5-20-8-12)6-13-22(17,18)10-3-1-2-9-11(10)15-21-14-9/h1-3,13,16H,4-8H2.
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 377.54 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 146080846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).