1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C19H23N9O5S2 — CID 149120969

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESCn1c(N)nc2c(-c3ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c3C3=NCN=N3)cccc21
InChIInChI=1S/C19H23N9O5S2/c1-28-13-4-2-3-12(16(13)26-19(28)21)11-5-6-14(35(32,33)25-8-10(29)7-20)17(34(22,30)31)15(11)18-23-9-24-27-18/h2-6,10,25,29H,7-9,20H2,1H3,(H2,21,26)(H2,22,30,31)/t10-/m1/s1
InChIKeyQZMXUAMVHWGDAF-SNVBAGLBSA-N
MW521.59 g/mol
LogP-0.76
Rot. Bonds8

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 149120969) has the molecular formula C19H23N9O5S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID149120969
Molecular FormulaC19H23N9O5S2
Molecular Weight521.59 g/mol
Exact Mass521.13
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESCn1c(N)nc2c(-c3ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c3C3=NCN=N3)cccc21
InChIInChI=1S/C19H23N9O5S2/c1-28-13-4-2-3-12(16(13)26-19(28)21)11-5-6-14(35(32,33)25-8-10(29)7-20)17(34(22,30)31)15(11)18-23-9-24-27-18/h2-6,10,25,29H,7-9,20H2,1H3,(H2,21,26)(H2,22,30,31)/t10-/m1/s1
InChIKeyQZMXUAMVHWGDAF-SNVBAGLBSA-N
XLogP-0.76
TPSA233.50 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(2-amino-1-methylbenzimidazol-4-yl)-1-N-[(3S)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159969053
1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 158764818
4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149157312
1-N-[(2R)-1-aminopropan-2-yl]-4-imidazo[1,2-a]pyridin-8-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 148782587
1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159563490
3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 157349190
1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 161340472
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159416213
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 149293451
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 159946543
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 147446492

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 149120969) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is Cn1c(N)nc2c(-c3ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c3C3=NCN=N3)cccc21.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is QZMXUAMVHWGDAF-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H23N9O5S2/c1-28-13-4-2-3-12(16(13)26-19(28)21)11-5-6-14(35(32,33)25-8-10(29)7-20)17(34(22,30)31)15(11)18-23-9-24-27-18/h2-6,10,25,29H,7-9,20H2,1H3,(H2,21,26)(H2,22,30,31)/t10-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 521.59 g/mol, XLogP of -0.76, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 149120969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).