3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide

C55H55N11O7S2 — CID 87576415

IUPAC3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide
SMILESCCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc2cc(N(C)C(=O)Nc3ccccc3)ccc21.CCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc2cc(NC)ccc21
InChIInChI=1S/C31H30N6O4S.C24H25N5O3S/c1-3-19-37-28-18-17-25(36(2)31(39)32-23-12-6-4-7-13-23)21-27(28)33-30(37)34-29(38)22-11-10-14-24(20-22)35-42(40,41)26-15-8-5-9-16-26;1-3-14-29-22-13-12-18(25-2)16-21(22)26-24(29)27-23(30)17-8-7-9-19(15-17)28-33(31,32)20-10-5-4-6-11-20/h4-18,20-21,35H,3,19H2,1-2H3,(H,32,39)(H,33,34,38);4-13,15-16,25,28H,3,14H2,1-2H3,(H,26,27,30)
InChIKeySYQDCVZHZKQJGL-UHFFFAOYSA-N
MW1046.25 g/mol
LogP10.71
Rot. Bonds17

About 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide

3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide (PubChem CID 87576415) has the molecular formula C55H55N11O7S2 and a molecular weight of 1046.25 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide
PubChem CID87576415
Molecular FormulaC55H55N11O7S2
Molecular Weight1046.25 g/mol
Exact Mass1045.37
IUPAC Name3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide
SMILESCCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc2cc(N(C)C(=O)Nc3ccccc3)ccc21.CCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc2cc(NC)ccc21
InChIInChI=1S/C31H30N6O4S.C24H25N5O3S/c1-3-19-37-28-18-17-25(36(2)31(39)32-23-12-6-4-7-13-23)21-27(28)33-30(37)34-29(38)22-11-10-14-24(20-22)35-42(40,41)26-15-8-5-9-16-26;1-3-14-29-22-13-12-18(25-2)16-21(22)26-24(29)27-23(30)17-8-7-9-19(15-17)28-33(31,32)20-10-5-4-6-11-20/h4-18,20-21,35H,3,19H2,1-2H3,(H,32,39)(H,33,34,38);4-13,15-16,25,28H,3,14H2,1-2H3,(H,26,27,30)
InChIKeySYQDCVZHZKQJGL-UHFFFAOYSA-N
XLogP10.71
TPSA230.55 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001046.25
LogP ≤ 510.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[5-[acetyl(methyl)amino]-1-propylbenzimidazol-2-yl]-3-(benzenesulfonamido)benzamide
CID 52918651
N-(5-amino-1-propylbenzimidazol-2-yl)-3-(benzenesulfonamido)benzamide
CID 68789371
3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 58742592
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(1,3-dioxolan-2-ylmethyl)benzamide
CID 58742879
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea
CID 140590159
3-(benzenesulfonamido)-N,N-dipropylbenzamide
CID 30282516
3-N-[5-(hydroxymethyl)-1-propylbenzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600980
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
4-chloro-3-(methylsulfamoyl)-N-(1-propylbenzimidazol-2-yl)benzamide
CID 24628743
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
CID 44589016
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-4-ethenylbenzamide
CID 58742952

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide?
The IUPAC name of 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide (CID 87576415) is 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide is CCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc2cc(N(C)C(=O)Nc3ccccc3)ccc21.CCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc2cc(NC)ccc21.
What is the InChIKey of 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide?
The InChIKey is SYQDCVZHZKQJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4S.C24H25N5O3S/c1-3-19-37-28-18-17-25(36(2)31(39)32-23-12-6-4-7-13-23)21-27(28)33-30(37)34-29(38)22-11-10-14-24(20-22)35-42(40,41)26-15-8-5-9-16-26;1-3-14-29-22-13-12-18(25-2)16-21(22)26-24(29)27-23(30)17-8-7-9-19(15-17)28-33(31,32)20-10-5-4-6-11-20/h4-18,20-21,35H,3,19H2,1-2H3,(H,32,39)(H,33,34,38);4-13,15-16,25,28H,3,14H2,1-2H3,(H,26,27,30).
What are the key properties of 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide?
3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide has a molecular weight of 1046.25 g/mol, XLogP of 10.71, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-[5-(methylamino)-1-propylbenzimidazol-2-yl]benzamide;3-(benzenesulfonamido)-N-[5-[methyl(phenylcarbamoyl)amino]-1-propylbenzimidazol-2-yl]benzamide is sourced from PubChem (CID 87576415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).