2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide

C17H27ClN2O4S — CID 97078191

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide
SMILESCC(C)[C@H](O)C(C)(C)CNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H27ClN2O4S/c1-12(2)16(22)17(3,4)11-19-15(21)10-20(25(5,23)24)14-8-6-7-13(18)9-14/h6-9,12,16,22H,10-11H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyXIMKCAMEDNSKQO-INIZCTEOSA-N
MW390.93 g/mol
LogP2.27
Rot. Bonds8

About 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide

2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide (PubChem CID 97078191) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide
PubChem CID97078191
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide
SMILESCC(C)[C@H](O)C(C)(C)CNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H27ClN2O4S/c1-12(2)16(22)17(3,4)11-19-15(21)10-20(25(5,23)24)14-8-6-7-13(18)9-14/h6-9,12,16,22H,10-11H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyXIMKCAMEDNSKQO-INIZCTEOSA-N
XLogP2.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 3139153
2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]acetamide
CID 32755968
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylacetamide
CID 846764
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 95161760
propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
CID 50890248
3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 29331543
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43895429
2-(3-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1318710
2-(3-chloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144142

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide (CID 97078191) is 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide is CC(C)[C@H](O)C(C)(C)CNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide?
The InChIKey is XIMKCAMEDNSKQO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27ClN2O4S/c1-12(2)16(22)17(3,4)11-19-15(21)10-20(25(5,23)24)14-8-6-7-13(18)9-14/h6-9,12,16,22H,10-11H2,1-5H3,(H,19,21)/t16-/m0/s1.
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide has a molecular weight of 390.93 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[(3S)-3-hydroxy-2,2,4-trimethylpentyl]acetamide is sourced from PubChem (CID 97078191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).