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

C20H23N9O4S2 — CID 159969053

IUPAC4-(2-amino-1-methylbenzimidazol-4-yl)-1-N-[(3S)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESCn1c(N)nc2c(-c3ccc(S(=O)(=O)N[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc21
InChIInChI=1S/C20H23N9O4S2/c1-29-14-4-2-3-13(17(14)26-20(29)21)12-5-6-15(35(32,33)28-11-7-8-23-9-11)18(34(22,30)31)16(12)19-24-10-25-27-19/h2-6,11,23,28H,7-10H2,1H3,(H2,21,26)(H2,22,30,31)/t11-/m0/s1
InChIKeyOEHNHVYUPPUQOG-NSHDSACASA-N
MW517.60 g/mol
LogP0.28
Rot. Bonds6

About 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

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 (PubChem CID 159969053) has the molecular formula C20H23N9O4S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-amino-1-methylbenzimidazol-4-yl)-1-N-[(3S)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID159969053
Molecular FormulaC20H23N9O4S2
Molecular Weight517.60 g/mol
Exact Mass517.13
IUPAC Name4-(2-amino-1-methylbenzimidazol-4-yl)-1-N-[(3S)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESCn1c(N)nc2c(-c3ccc(S(=O)(=O)N[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc21
InChIInChI=1S/C20H23N9O4S2/c1-29-14-4-2-3-13(17(14)26-20(29)21)12-5-6-15(35(32,33)28-11-7-8-23-9-11)18(34(22,30)31)16(12)19-24-10-25-27-19/h2-6,11,23,28H,7-10H2,1H3,(H2,21,26)(H2,22,30,31)/t11-/m0/s1
InChIKeyOEHNHVYUPPUQOG-NSHDSACASA-N
XLogP0.28
TPSA199.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

4-imidazo[1,2-a]pyridin-8-yl-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159547538
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
4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159810828
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-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
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
4-[2-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 158907306
4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
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
3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 157349190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(N)nc2c(-c3ccc(S(=O)(=O)N[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc21.
What is the InChIKey of 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?
The InChIKey is OEHNHVYUPPUQOG-NSHDSACASA-N. The full InChI is InChI=1S/C20H23N9O4S2/c1-29-14-4-2-3-13(17(14)26-20(29)21)12-5-6-15(35(32,33)28-11-7-8-23-9-11)18(34(22,30)31)16(12)19-24-10-25-27-19/h2-6,11,23,28H,7-10H2,1H3,(H2,21,26)(H2,22,30,31)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.60 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159969053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).