2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

C20H22ClN3O5S — CID 40986768

IUPAC2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESCc1cccc(Oc2ccc(Cl)cc2NCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22ClN3O5S/c1-13-3-2-4-16(9-13)29-18-6-5-14(21)10-17(18)22-11-19(25)24-20(26)23-15-7-8-30(27,28)12-15/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyDYKUDTDOMLNSSP-HNNXBMFYSA-N
MW451.93 g/mol
LogP2.87
Rot. Bonds6

About 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (PubChem CID 40986768) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
PubChem CID40986768
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESCc1cccc(Oc2ccc(Cl)cc2NCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22ClN3O5S/c1-13-3-2-4-16(9-13)29-18-6-5-14(21)10-17(18)22-11-19(25)24-20(26)23-15-7-8-30(27,28)12-15/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyDYKUDTDOMLNSSP-HNNXBMFYSA-N
XLogP2.87
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide with MolForge

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Related Compounds

2-[5-chloro-2-(3-methylphenoxy)anilino]-N-(2-methoxyethylcarbamoyl)acetamide
CID 17461797
N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
2-(5-chloro-2-phenoxyanilino)-N-(methylcarbamoyl)acetamide
CID 26526675
N-(1-acetylpiperidin-4-yl)-2-(5-chloro-2-phenoxyanilino)acetamide
CID 78823282
4-chloro-2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 51957227
1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 94813762
2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 109001805
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-methylanilino)acetamide
CID 95141629
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-methylphenoxy)phenyl]urea
CID 72887475
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The IUPAC name of 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (CID 40986768) is 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is Cc1cccc(Oc2ccc(Cl)cc2NCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The InChIKey is DYKUDTDOMLNSSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-13-3-2-4-16(9-13)29-18-6-5-14(21)10-17(18)22-11-19(25)24-20(26)23-15-7-8-30(27,28)12-15/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide has a molecular weight of 451.93 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is sourced from PubChem (CID 40986768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).