4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C20H24ClN3O5S — CID 26011408

IUPAC4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C
InChIInChI=1S/C20H24ClN3O5S/c1-12-7-6-8-18(13(12)2)29-14(3)19(25)22-23-20(26)16-11-15(9-10-17(16)21)30(27,28)24(4)5/h6-11,14H,1-5H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyKYBMACSSBZUBGW-CQSZACIVSA-N
MW453.95 g/mol
LogP2.44
Rot. Bonds6

About 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 26011408) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID26011408
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C
InChIInChI=1S/C20H24ClN3O5S/c1-12-7-6-8-18(13(12)2)29-14(3)19(25)22-23-20(26)16-11-15(9-10-17(16)21)30(27,28)24(4)5/h6-11,14H,1-5H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyKYBMACSSBZUBGW-CQSZACIVSA-N
XLogP2.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 42996241
3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 55913791
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-hydroxy-5-methylbenzohydrazide
CID 60589345
N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethoxybenzohydrazide
CID 8640532
4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 43004132
(2R)-2-(4-chlorophenoxy)-N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]propanehydrazide
CID 26250791
4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 41101544
5-bromo-N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 43011953
4-chloro-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 26895477
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-iodobenzohydrazide
CID 43004027
4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 7761024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 26011408) is 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is Cc1cccc(O[C@H](C)C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C.
What is the InChIKey of 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KYBMACSSBZUBGW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-12-7-6-8-18(13(12)2)29-14(3)19(25)22-23-20(26)16-11-15(9-10-17(16)21)30(27,28)24(4)5/h6-11,14H,1-5H3,(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 453.95 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 26011408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).