N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride

C30H27ClN6O2S — CID 163329207

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4nc5ccccc5[nH]4)c3)c3ccccc23)cc1.Cl
InChIInChI=1S/C30H26N6O2S.ClH/c1-19-11-15-22(16-12-19)32-30-24-8-4-3-7-23(24)29(35-36-30)21-14-13-20(2)27(17-21)39(37,38)31-18-28-33-25-9-5-6-10-26(25)34-28;/h3-17,31H,18H2,1-2H3,(H,32,36)(H,33,34);1H
InChIKeyZFLGXIVVBDRSDC-UHFFFAOYSA-N
MW571.11 g/mol
LogP6.43
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride

N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride (PubChem CID 163329207) has the molecular formula C30H27ClN6O2S and a molecular weight of 571.11 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride
PubChem CID163329207
Molecular FormulaC30H27ClN6O2S
Molecular Weight571.11 g/mol
Exact Mass570.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4nc5ccccc5[nH]4)c3)c3ccccc23)cc1.Cl
InChIInChI=1S/C30H26N6O2S.ClH/c1-19-11-15-22(16-12-19)32-30-24-8-4-3-7-23(24)29(35-36-30)21-14-13-20(2)27(17-21)39(37,38)31-18-28-33-25-9-5-6-10-26(25)34-28;/h3-17,31H,18H2,1-2H3,(H,32,36)(H,33,34);1H
InChIKeyZFLGXIVVBDRSDC-UHFFFAOYSA-N
XLogP6.43
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.11
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride (CID 163329207) is N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride is Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4nc5ccccc5[nH]4)c3)c3ccccc23)cc1.Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride?
The InChIKey is ZFLGXIVVBDRSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2S.ClH/c1-19-11-15-22(16-12-19)32-30-24-8-4-3-7-23(24)29(35-36-30)21-14-13-20(2)27(17-21)39(37,38)31-18-28-33-25-9-5-6-10-26(25)34-28;/h3-17,31H,18H2,1-2H3,(H,32,36)(H,33,34);1H.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride?
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride has a molecular weight of 571.11 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 163329207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).