2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine

C19H21N7O5S2 — CID 89113552

IUPAC2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
SMILESNC(N)=NCCC[C@H](NO)C(=O)C(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H21N7O5S2/c20-19(21)22-10-4-8-14(23-29)18(28)17(27)11-5-1-2-6-12(11)26-33(30,31)15-9-3-7-13-16(15)25-32-24-13/h1-3,5-7,9,14,23,26,29H,4,8,10H2,(H4,20,21,22)/t14-/m0/s1
InChIKeyGGEBRAOZEQLQSI-AWEZNQCLSA-N
MW491.56 g/mol
LogP0.64
Rot. Bonds11

About 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine

2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine (PubChem CID 89113552) has the molecular formula C19H21N7O5S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
PubChem CID89113552
Molecular FormulaC19H21N7O5S2
Molecular Weight491.56 g/mol
Exact Mass491.10
IUPAC Name2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
SMILESNC(N)=NCCC[C@H](NO)C(=O)C(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H21N7O5S2/c20-19(21)22-10-4-8-14(23-29)18(28)17(27)11-5-1-2-6-12(11)26-33(30,31)15-9-3-7-13-16(15)25-32-24-13/h1-3,5-7,9,14,23,26,29H,4,8,10H2,(H4,20,21,22)/t14-/m0/s1
InChIKeyGGEBRAOZEQLQSI-AWEZNQCLSA-N
XLogP0.64
TPSA202.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
CID 89113544
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
CID 89113549
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
CID 10000157
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
The IUPAC name of 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine (CID 89113552) is 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine.
What is the SMILES notation for 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
The canonical SMILES for 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine is NC(N)=NCCC[C@H](NO)C(=O)C(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
The InChIKey is GGEBRAOZEQLQSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N7O5S2/c20-19(21)22-10-4-8-14(23-29)18(28)17(27)11-5-1-2-6-12(11)26-33(30,31)15-9-3-7-13-16(15)25-32-24-13/h1-3,5-7,9,14,23,26,29H,4,8,10H2,(H4,20,21,22)/t14-/m0/s1.
What are the key properties of 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine has a molecular weight of 491.56 g/mol, XLogP of 0.64, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine is sourced from PubChem (CID 89113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).