(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide

C22H27ClN2O3S — CID 125077340

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27ClN2O3S/c1-4-21(25(29(3,27)28)20-12-10-19(23)11-13-20)22(26)24-15(2)17-9-8-16-6-5-7-18(16)14-17/h8-15,21H,4-7H2,1-3H3,(H,24,26)/t15-,21-/m1/s1
InChIKeyALSCSMWMDBIPDX-QVKFZJNVSA-N
MW434.99 g/mol
LogP4.25
Rot. Bonds7

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide (PubChem CID 125077340) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
PubChem CID125077340
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27ClN2O3S/c1-4-21(25(29(3,27)28)20-12-10-19(23)11-13-20)22(26)24-15(2)17-9-8-16-6-5-7-18(16)14-17/h8-15,21H,4-7H2,1-3H3,(H,24,26)/t15-,21-/m1/s1
InChIKeyALSCSMWMDBIPDX-QVKFZJNVSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125063750
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125084855
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190903
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125080157
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133188841
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
CID 125077284
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064120
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064121
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125076235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide (CID 125077340) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide is CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide?
The InChIKey is ALSCSMWMDBIPDX-QVKFZJNVSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-4-21(25(29(3,27)28)20-12-10-19(23)11-13-20)22(26)24-15(2)17-9-8-16-6-5-7-18(16)14-17/h8-15,21H,4-7H2,1-3H3,(H,24,26)/t15-,21-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide has a molecular weight of 434.99 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide is sourced from PubChem (CID 125077340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).