N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide

C19H29N3O5S — CID 18442078

IUPACN-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC#CCOc1ccc(CNNC(=O)C(NS(C)(=O)=O)C(C)C)cc1OC
InChIInChI=1S/C19H29N3O5S/c1-6-7-8-11-27-16-10-9-15(12-17(16)26-4)13-20-21-19(23)18(14(2)3)22-28(5,24)25/h9-10,12,14,18,20,22H,6,11,13H2,1-5H3,(H,21,23)
InChIKeyIGUUXMZZTPTFKX-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.18
Rot. Bonds10

About N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide

N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 18442078) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
PubChem CID18442078
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC NameN-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC#CCOc1ccc(CNNC(=O)C(NS(C)(=O)=O)C(C)C)cc1OC
InChIInChI=1S/C19H29N3O5S/c1-6-7-8-11-27-16-10-9-15(12-17(16)26-4)13-20-21-19(23)18(14(2)3)22-28(5,24)25/h9-10,12,14,18,20,22H,6,11,13H2,1-5H3,(H,21,23)
InChIKeyIGUUXMZZTPTFKX-UHFFFAOYSA-N
XLogP1.18
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 87788117
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
CID 22898924
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
CID 141470644
(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 31552454
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 38208936
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione
CID 18442091
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 75494674
methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate
CID 70222706

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide (CID 18442078) is N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide is CCC#CCOc1ccc(CNNC(=O)C(NS(C)(=O)=O)C(C)C)cc1OC.
What is the InChIKey of N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is IGUUXMZZTPTFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-6-7-8-11-27-16-10-9-15(12-17(16)26-4)13-20-21-19(23)18(14(2)3)22-28(5,24)25/h9-10,12,14,18,20,22H,6,11,13H2,1-5H3,(H,21,23).
What are the key properties of N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 411.52 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 18442078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).