3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C34H34N8O6S3 — CID 135149585

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(S(=O)(=O)CC3(N)CC3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H34N8O6S3/c1-47-23-10-6-21(7-11-23)18-37-51(45,46)31-28(50(43,44)20-34(36)16-17-34)15-14-25(26-4-3-5-27-30(26)38-33(35)49-27)29(31)32-39-41-42(40-32)19-22-8-12-24(48-2)13-9-22/h3-15,37H,16-20,36H2,1-2H3,(H2,35,38)
InChIKeyRQFGTOYXBBZPGY-UHFFFAOYSA-N
MW746.90 g/mol
LogP4.01
Rot. Bonds13

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 135149585) has the molecular formula C34H34N8O6S3 and a molecular weight of 746.90 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
PubChem CID135149585
Molecular FormulaC34H34N8O6S3
Molecular Weight746.90 g/mol
Exact Mass746.18
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(S(=O)(=O)CC3(N)CC3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H34N8O6S3/c1-47-23-10-6-21(7-11-23)18-37-51(45,46)31-28(50(43,44)20-34(36)16-17-34)15-14-25(26-4-3-5-27-30(26)38-33(35)49-27)29(31)32-39-41-42(40-32)19-22-8-12-24(48-2)13-9-22/h3-15,37H,16-20,36H2,1-2H3,(H2,35,38)
InChIKeyRQFGTOYXBBZPGY-UHFFFAOYSA-N
XLogP4.01
TPSA207.30 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 135149585) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2c(S(=O)(=O)CC3(N)CC3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The InChIKey is RQFGTOYXBBZPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O6S3/c1-47-23-10-6-21(7-11-23)18-37-51(45,46)31-28(50(43,44)20-34(36)16-17-34)15-14-25(26-4-3-5-27-30(26)38-33(35)49-27)29(31)32-39-41-42(40-32)19-22-8-12-24(48-2)13-9-22/h3-15,37H,16-20,36H2,1-2H3,(H2,35,38).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 746.90 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(1-aminocyclopropyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 135149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).