N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide

C20H21ClN4O5S — CID 77166003

IUPACN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
SMILESCc1c(NC(C(=O)N(N)C(=O)c2ccc(S(C)(=O)=O)cc2)C(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C20H21ClN4O5S/c1-11-16(9-6-14(10-22)17(11)21)24-18(12(2)26)20(28)25(23)19(27)13-4-7-15(8-5-13)31(3,29)30/h4-9,12,18,24,26H,23H2,1-3H3
InChIKeyGPRFVAAXGDRCCE-UHFFFAOYSA-N
MW464.93 g/mol
LogP1.63
Rot. Bonds6

About N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide

N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide (PubChem CID 77166003) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
PubChem CID77166003
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC NameN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
SMILESCc1c(NC(C(=O)N(N)C(=O)c2ccc(S(C)(=O)=O)cc2)C(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C20H21ClN4O5S/c1-11-16(9-6-14(10-22)17(11)21)24-18(12(2)26)20(28)25(23)19(27)13-4-7-15(8-5-13)31(3,29)30/h4-9,12,18,24,26H,23H2,1-3H3
InChIKeyGPRFVAAXGDRCCE-UHFFFAOYSA-N
XLogP1.63
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 66625450
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 91308232
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
CID 161054076
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate
CID 89160891
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
CID 67531076
N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
CID 58433626

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide?
The IUPAC name of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide (CID 77166003) is N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide.
What is the SMILES notation for N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide?
The canonical SMILES for N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide is Cc1c(NC(C(=O)N(N)C(=O)c2ccc(S(C)(=O)=O)cc2)C(C)O)ccc(C#N)c1Cl.
What is the InChIKey of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide?
The InChIKey is GPRFVAAXGDRCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-11-16(9-6-14(10-22)17(11)21)24-18(12(2)26)20(28)25(23)19(27)13-4-7-15(8-5-13)31(3,29)30/h4-9,12,18,24,26H,23H2,1-3H3.
What are the key properties of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide?
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide has a molecular weight of 464.93 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide is sourced from PubChem (CID 77166003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).