N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C30H32N4O5S — CID 18512381

IUPACN-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)NN)cc2)cc1
InChIInChI=1S/C30H32N4O5S/c1-22-28(33-40(2,36)37)9-6-10-29(22)34(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)39-27-17-15-25(16-18-27)38-21-30(35)32-31/h3-18,33H,19-21,31H2,1-2H3,(H,32,35)
InChIKeyNNOABMPNGFRXRY-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.73
Rot. Bonds12

About N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512381) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512381
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC NameN-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)NN)cc2)cc1
InChIInChI=1S/C30H32N4O5S/c1-22-28(33-40(2,36)37)9-6-10-29(22)34(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)39-27-17-15-25(16-18-27)38-21-30(35)32-31/h3-18,33H,19-21,31H2,1-2H3,(H,32,35)
InChIKeyNNOABMPNGFRXRY-UHFFFAOYSA-N
XLogP4.73
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 68859400
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-(6-hydroxyhexyl)propanamide
CID 18512319
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 91148067
2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
CID 18512228
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283
1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid
CID 10304897

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512381) is N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)NN)cc2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is NNOABMPNGFRXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-22-28(33-40(2,36)37)9-6-10-29(22)34(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)39-27-17-15-25(16-18-27)38-21-30(35)32-31/h3-18,33H,19-21,31H2,1-2H3,(H,32,35).
What are the key properties of N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 560.68 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).