N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate

C37H38N8O3S — CID 67722599

IUPACN-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2n1-c1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1C.O
InChIInChI=1S/C37H36N8O2S.H2O/c1-5-6-18-35-38-30-21-19-26(41-48(46,47)34-17-11-14-28-29(34)15-10-16-32(28)44(3)4)23-33(30)45(35)31-22-20-27(25-12-8-7-9-13-25)36(24(31)2)37-39-42-43-40-37;/h7-17,19-23,41H,5-6,18H2,1-4H3,(H,39,40,42,43);1H2
InChIKeyTUZUENICHWPXOU-UHFFFAOYSA-N
MW674.83 g/mol
LogP6.72
Rot. Bonds10

About N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate

N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate (PubChem CID 67722599) has the molecular formula C37H38N8O3S and a molecular weight of 674.83 g/mol. Its IUPAC name is N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate.

Molecular Properties

Compound NameN-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate
PubChem CID67722599
Molecular FormulaC37H38N8O3S
Molecular Weight674.83 g/mol
Exact Mass674.28
IUPAC NameN-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2n1-c1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1C.O
InChIInChI=1S/C37H36N8O2S.H2O/c1-5-6-18-35-38-30-21-19-26(41-48(46,47)34-17-11-14-28-29(34)15-10-16-32(28)44(3)4)23-33(30)45(35)31-22-20-27(25-12-8-7-9-13-25)36(24(31)2)37-39-42-43-40-37;/h7-17,19-23,41H,5-6,18H2,1-4H3,(H,39,40,42,43);1H2
InChIKeyTUZUENICHWPXOU-UHFFFAOYSA-N
XLogP6.72
TPSA153.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181503
2-butyl-6-(1-methylbenzimidazol-2-yl)-1-[2-methyl-3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole
CID 67722836
3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722643
N-(3-chloro-4-formylphenyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142053492
5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide
CID 51355968
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-2-(2-hydroxyethylamino)acetamide
CID 168950503
5-(2-methyl-6-phenylphenyl)-2H-tetrazole;hydrate
CID 172761418
3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722243
2-[2-butyl-5-methyl-1-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]imidazol-4-yl]ethanamine;hydrochloride
CID 174396966
5-(dimethylamino)-N-[4-(thiadiazol-4-yl)phenyl]naphthalene-1-sulfonamide
CID 3271732
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate?
The IUPAC name of N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate (CID 67722599) is N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate.
What is the SMILES notation for N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate?
The canonical SMILES for N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate is CCCCc1nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2n1-c1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1C.O.
What is the InChIKey of N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate?
The InChIKey is TUZUENICHWPXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O2S.H2O/c1-5-6-18-35-38-30-21-19-26(41-48(46,47)34-17-11-14-28-29(34)15-10-16-32(28)44(3)4)23-33(30)45(35)31-22-20-27(25-12-8-7-9-13-25)36(24(31)2)37-39-42-43-40-37;/h7-17,19-23,41H,5-6,18H2,1-4H3,(H,39,40,42,43);1H2.
What are the key properties of N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate?
N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate has a molecular weight of 674.83 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate is sourced from PubChem (CID 67722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).