N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide

C33H35N5O3S — CID 162672489

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C)CCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
InChIInChI=1S/C33H35N5O3S/c1-36(2)29-15-7-12-27-26(29)11-8-16-31(27)42(40,41)37(3)20-19-32-35-28-13-4-5-14-30(28)38(32)22-33(39)34-25-18-17-23-9-6-10-24(23)21-25/h4-5,7-8,11-18,21H,6,9-10,19-20,22H2,1-3H3,(H,34,39)
InChIKeyBDEHPUXSMJEQQW-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.25
Rot. Bonds9

About N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide (PubChem CID 162672489) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide
PubChem CID162672489
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C)CCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
InChIInChI=1S/C33H35N5O3S/c1-36(2)29-15-7-12-27-26(29)11-8-16-31(27)42(40,41)37(3)20-19-32-35-28-13-4-5-14-30(28)38(32)22-33(39)34-25-18-17-23-9-6-10-24(23)21-25/h4-5,7-8,11-18,21H,6,9-10,19-20,22H2,1-3H3,(H,34,39)
InChIKeyBDEHPUXSMJEQQW-UHFFFAOYSA-N
XLogP5.25
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide (CID 162672489) is N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide is CN(C)c1cccc2c(S(=O)(=O)N(C)CCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide?
The InChIKey is BDEHPUXSMJEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-36(2)29-15-7-12-27-26(29)11-8-16-31(27)42(40,41)37(3)20-19-32-35-28-13-4-5-14-30(28)38(32)22-33(39)34-25-18-17-23-9-6-10-24(23)21-25/h4-5,7-8,11-18,21H,6,9-10,19-20,22H2,1-3H3,(H,34,39).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide has a molecular weight of 581.74 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 162672489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).