N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide

C18H22BrN3O4S2 — CID 4790158

IUPACN-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NNC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C18H22BrN3O4S2/c1-11(2)10-14(22-28(25,26)13-6-4-12(3)5-7-13)17(23)20-21-18(24)15-8-9-16(19)27-15/h4-9,11,14,22H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyYLTAQNHEAZGGBU-UHFFFAOYSA-N
MW488.43 g/mol
LogP2.97
Rot. Bonds7

About N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide

N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 4790158) has the molecular formula C18H22BrN3O4S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID4790158
Molecular FormulaC18H22BrN3O4S2
Molecular Weight488.43 g/mol
Exact Mass487.02
IUPAC NameN-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NNC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C18H22BrN3O4S2/c1-11(2)10-14(22-28(25,26)13-6-4-12(3)5-7-13)17(23)20-21-18(24)15-8-9-16(19)27-15/h4-9,11,14,22H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyYLTAQNHEAZGGBU-UHFFFAOYSA-N
XLogP2.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
4-methyl-N-[4-methyl-1-oxo-1-[2-[5-(phenoxymethyl)furan-2-carbonyl]hydrazinyl]pentan-2-yl]benzenesulfonamide
CID 42999187
1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea
CID 42934845
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 47739085
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 51144065
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
4-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 43007121
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide (CID 4790158) is N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NNC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is YLTAQNHEAZGGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S2/c1-11(2)10-14(22-28(25,26)13-6-4-12(3)5-7-13)17(23)20-21-18(24)15-8-9-16(19)27-15/h4-9,11,14,22H,10H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 488.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4790158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).