N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide

C21H26N4O5S2 — CID 56503643

IUPACN-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide
SMILESCC(C)CCSc1ccc(C(=O)NNc2ccc(S(=O)(=O)NC3CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5S2/c1-14(2)11-12-31-20-10-3-15(13-19(20)25(27)28)21(26)23-22-16-6-8-18(9-7-16)32(29,30)24-17-4-5-17/h3,6-10,13-14,17,22,24H,4-5,11-12H2,1-2H3,(H,23,26)
InChIKeyHCYXIZNBFPDZMU-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.93
Rot. Bonds11

About N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide

N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide (PubChem CID 56503643) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide
PubChem CID56503643
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC NameN-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide
SMILESCC(C)CCSc1ccc(C(=O)NNc2ccc(S(=O)(=O)NC3CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5S2/c1-14(2)11-12-31-20-10-3-15(13-19(20)25(27)28)21(26)23-22-16-6-8-18(9-7-16)32(29,30)24-17-4-5-17/h3,6-10,13-14,17,22,24H,4-5,11-12H2,1-2H3,(H,23,26)
InChIKeyHCYXIZNBFPDZMU-UHFFFAOYSA-N
XLogP3.93
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 29304903
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-cyclopropyl-4-[2-(2-ethylsulfanylpyridine-4-carbonyl)hydrazinyl]benzenesulfonamide
CID 56503137
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide (CID 56503643) is N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide is CC(C)CCSc1ccc(C(=O)NNc2ccc(S(=O)(=O)NC3CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide?
The InChIKey is HCYXIZNBFPDZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-14(2)11-12-31-20-10-3-15(13-19(20)25(27)28)21(26)23-22-16-6-8-18(9-7-16)32(29,30)24-17-4-5-17/h3,6-10,13-14,17,22,24H,4-5,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide?
N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide has a molecular weight of 478.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 56503643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).