N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride

C25H28ClN3O4S — CID 45261011

IUPACN-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCOc1ccc(C2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl
InChIInChI=1S/C25H27N3O4S.ClH/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(31-2)15-11-19)26-25(28)32-17-18-8-12-21(13-9-18)27-33(3,29)30;/h4-15,24,27H,16-17H2,1-3H3;1H
InChIKeySFKIXQUXJQSVHM-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.60
Rot. Bonds6

About N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride

N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 45261011) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID45261011
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC NameN-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCOc1ccc(C2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl
InChIInChI=1S/C25H27N3O4S.ClH/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(31-2)15-11-19)26-25(28)32-17-18-8-12-21(13-9-18)27-33(3,29)30;/h4-15,24,27H,16-17H2,1-3H3;1H
InChIKeySFKIXQUXJQSVHM-UHFFFAOYSA-N
XLogP4.60
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride (CID 45261011) is N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride is COc1ccc(C2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl.
What is the InChIKey of N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is SFKIXQUXJQSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.ClH/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(31-2)15-11-19)26-25(28)32-17-18-8-12-21(13-9-18)27-33(3,29)30;/h4-15,24,27H,16-17H2,1-3H3;1H.
What are the key properties of N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride?
N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-methoxyphenyl)-2-methyl-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 45261011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).