N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide

C24H27N5O5S — CID 27679050

IUPACN-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c2ccccc2c1=O
InChIInChI=1S/C24H27N5O5S/c1-2-3-6-14-29-24(32)20-11-5-4-10-19(20)21(27-29)23(31)26-25-22(30)16-8-7-9-18(15-16)35(33,34)28-17-12-13-17/h4-5,7-11,15,17,28H,2-3,6,12-14H2,1H3,(H,25,30)(H,26,31)
InChIKeyMXQMKPHVAYBQME-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.10
Rot. Bonds9

About N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide

N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 27679050) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID27679050
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC NameN-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c2ccccc2c1=O
InChIInChI=1S/C24H27N5O5S/c1-2-3-6-14-29-24(32)20-11-5-4-10-19(20)21(27-29)23(31)26-25-22(30)16-8-7-9-18(15-16)35(33,34)28-17-12-13-17/h4-5,7-11,15,17,28H,2-3,6,12-14H2,1H3,(H,25,30)(H,26,31)
InChIKeyMXQMKPHVAYBQME-UHFFFAOYSA-N
XLogP2.10
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
CID 55526615
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N'-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 30867720
4-oxo-N'-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-3-pentylphthalazine-1-carbohydrazide
CID 32755900
3-ethyl-N'-[3-(methoxymethyl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369810
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-cyclopropyl-3-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 27698212

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 27679050) is N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide is CCCCCn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c2ccccc2c1=O.
What is the InChIKey of N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is MXQMKPHVAYBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-2-3-6-14-29-24(32)20-11-5-4-10-19(20)21(27-29)23(31)26-25-22(30)16-8-7-9-18(15-16)35(33,34)28-17-12-13-17/h4-5,7-11,15,17,28H,2-3,6,12-14H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 497.58 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 27679050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).