3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide

C14H21ClN2O3S — CID 113144169

IUPAC3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C14H21ClN2O3S/c1-10(2)16-14(18)7-8-17(21(4,19)20)12-6-5-11(3)13(15)9-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)
InChIKeyDFZZFWRQINVTGO-UHFFFAOYSA-N
MW332.85 g/mol
LogP2.33
Rot. Bonds6

About 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide

3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide (PubChem CID 113144169) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
PubChem CID113144169
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C14H21ClN2O3S/c1-10(2)16-14(18)7-8-17(21(4,19)20)12-6-5-11(3)13(15)9-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)
InChIKeyDFZZFWRQINVTGO-UHFFFAOYSA-N
XLogP2.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113144205
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 133166319
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113144201
3-(2-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113143656
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113144180
3-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-butan-2-ylpropanamide
CID 113146090
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
N-butan-2-yl-3-(4-chloro-N-methylsulfonylanilino)propanamide
CID 113143863
3-(N-methylsulfonyl-4-piperidin-1-ylanilino)-N-propan-2-ylpropanamide
CID 113145813
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100679578

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide (CID 113144169) is 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide is Cc1ccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
The InChIKey is DFZZFWRQINVTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-10(2)16-14(18)7-8-17(21(4,19)20)12-6-5-11(3)13(15)9-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,18).
What are the key properties of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide has a molecular weight of 332.85 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 113144169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).