N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C21H25N3O6S — CID 31261137

IUPACN-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)ccc1OC(C)C
InChIInChI=1S/C21H25N3O6S/c1-14(2)30-18-11-8-16(13-19(18)29-3)21(26)23-22-20(25)12-7-15-5-9-17(10-6-15)24-31(4,27)28/h5-14,24H,1-4H3,(H,22,25)(H,23,26)/b12-7+
InChIKeyIGVKRSBEZXVMFZ-KPKJPENVSA-N
MW447.51 g/mol
LogP2.33
Rot. Bonds8

About N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 31261137) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
PubChem CID31261137
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)ccc1OC(C)C
InChIInChI=1S/C21H25N3O6S/c1-14(2)30-18-11-8-16(13-19(18)29-3)21(26)23-22-20(25)12-7-15-5-9-17(10-6-15)24-31(4,27)28/h5-14,24H,1-4H3,(H,22,25)(H,23,26)/b12-7+
InChIKeyIGVKRSBEZXVMFZ-KPKJPENVSA-N
XLogP2.33
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
3-methoxy-N'-(3-methylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 26655769
3-iodo-4-methoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6118091
3-bromo-4-methoxy-N'-[(E)-3-(4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 6120980
N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 76878528
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899
3-methoxy-N-(4-methylphenyl)-4-propan-2-yloxybenzamide
CID 6457881
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583429
N'-[4-(difluoromethoxy)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655758
2,3,4-trimethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 7972045
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 30296515

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 31261137) is N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is COc1cc(C(=O)NNC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)ccc1OC(C)C.
What is the InChIKey of N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is IGVKRSBEZXVMFZ-KPKJPENVSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(2)30-18-11-8-16(13-19(18)29-3)21(26)23-22-20(25)12-7-15-5-9-17(10-6-15)24-31(4,27)28/h5-14,24H,1-4H3,(H,22,25)(H,23,26)/b12-7+.
What are the key properties of N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 31261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).