3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C21H26N10O4S2 — CID 135150102

IUPAC3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCN1CCC(S(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
InChIInChI=1S/C21H26N10O4S2/c22-8-11-31-9-6-12(7-10-31)36(32,33)16-5-4-13(14-2-1-3-15-18(14)26-21(23)25-15)17(19(16)37(24,34)35)20-27-29-30-28-20/h1-5,12H,6-11,22H2,(H3,23,25,26)(H2,24,34,35)(H,27,28,29,30)
InChIKeyHLECXURRYXJQSU-UHFFFAOYSA-N
MW546.64 g/mol
LogP-0.16
Rot. Bonds7

About 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150102) has the molecular formula C21H26N10O4S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135150102
Molecular FormulaC21H26N10O4S2
Molecular Weight546.64 g/mol
Exact Mass546.16
IUPAC Name3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCN1CCC(S(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
InChIInChI=1S/C21H26N10O4S2/c22-8-11-31-9-6-12(7-10-31)36(32,33)16-5-4-13(14-2-1-3-15-18(14)26-21(23)25-15)17(19(16)37(24,34)35)20-27-29-30-28-20/h1-5,12H,6-11,22H2,(H3,23,25,26)(H2,24,34,35)(H,27,28,29,30)
InChIKeyHLECXURRYXJQSU-UHFFFAOYSA-N
XLogP-0.16
TPSA232.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150102) is 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCN1CCC(S(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1.
What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is HLECXURRYXJQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O4S2/c22-8-11-31-9-6-12(7-10-31)36(32,33)16-5-4-13(14-2-1-3-15-18(14)26-21(23)25-15)17(19(16)37(24,34)35)20-27-29-30-28-20/h1-5,12H,6-11,22H2,(H3,23,25,26)(H2,24,34,35)(H,27,28,29,30).
What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 546.64 g/mol, XLogP of -0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).