N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide

C15H14ClN3O3S2 — CID 100697740

IUPACN-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC[C@@H](O)c1cccc(Cl)c1)c1cccc2nsnc12
InChIInChI=1S/C15H14ClN3O3S2/c16-11-4-1-3-10(9-11)13(20)7-8-17-24(21,22)14-6-2-5-12-15(14)19-23-18-12/h1-6,9,13,17,20H,7-8H2/t13-/m1/s1
InChIKeyJFXKAFNWWGQNFU-CYBMUJFWSA-N
MW383.88 g/mol
LogP2.75
Rot. Bonds6

About N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 100697740) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID100697740
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC NameN-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC[C@@H](O)c1cccc(Cl)c1)c1cccc2nsnc12
InChIInChI=1S/C15H14ClN3O3S2/c16-11-4-1-3-10(9-11)13(20)7-8-17-24(21,22)14-6-2-5-12-15(14)19-23-18-12/h1-6,9,13,17,20H,7-8H2/t13-/m1/s1
InChIKeyJFXKAFNWWGQNFU-CYBMUJFWSA-N
XLogP2.75
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[3-(3-chlorophenyl)-3-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 91624402
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953208
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 42534829
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 100697642
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22207634

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 100697740) is N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCC[C@@H](O)c1cccc(Cl)c1)c1cccc2nsnc12.
What is the InChIKey of N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is JFXKAFNWWGQNFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c16-11-4-1-3-10(9-11)13(20)7-8-17-24(21,22)14-6-2-5-12-15(14)19-23-18-12/h1-6,9,13,17,20H,7-8H2/t13-/m1/s1.
What are the key properties of N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 383.88 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 100697740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).