N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide

C34H37N3O4S — CID 177385510

IUPACN-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2C/C(=C/N(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)C(C)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C34H37N3O4S/c1-26-10-20-34(21-11-26)42(38,39)36(22-28-8-6-5-7-9-28)24-29-23-35(30-12-16-32(40-3)17-13-30)25-37(27(29)2)31-14-18-33(41-4)19-15-31/h5-21,24,27H,22-23,25H2,1-4H3/b29-24-
InChIKeyROTIXAHNUCWOSD-OLFWJLLRSA-N
MW583.75 g/mol
LogP6.46
Rot. Bonds9

About N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide (PubChem CID 177385510) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide
PubChem CID177385510
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC NameN-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2C/C(=C/N(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)C(C)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C34H37N3O4S/c1-26-10-20-34(21-11-26)42(38,39)36(22-28-8-6-5-7-9-28)24-29-23-35(30-12-16-32(40-3)17-13-30)25-37(27(29)2)31-14-18-33(41-4)19-15-31/h5-21,24,27H,22-23,25H2,1-4H3/b29-24-
InChIKeyROTIXAHNUCWOSD-OLFWJLLRSA-N
XLogP6.46
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide
CID 102100799
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
1,3-bis(4-methoxyphenyl)-5-(phenylmethoxymethylidene)-1,3-diazinane
CID 155934165
N-benzyl-N-[(E)-1-(4-methoxyphenyl)-2-naphthalen-1-yl-2-phenylethenyl]-4-methylbenzenesulfonamide
CID 154720580
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide (CID 177385510) is N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide is COc1ccc(N2C/C(=C/N(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)C(C)N(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide?
The InChIKey is ROTIXAHNUCWOSD-OLFWJLLRSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-26-10-20-34(21-11-26)42(38,39)36(22-28-8-6-5-7-9-28)24-29-23-35(30-12-16-32(40-3)17-13-30)25-37(27(29)2)31-14-18-33(41-4)19-15-31/h5-21,24,27H,22-23,25H2,1-4H3/b29-24-.
What are the key properties of N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide has a molecular weight of 583.75 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177385510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).