(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C20H23ClN2O3S — CID 94018656

IUPAC(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@@H](C(=O)N[C@H]1CCCc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O3S/c1-14(23(27(2,25)26)17-10-6-9-16(21)13-17)20(24)22-19-12-5-8-15-7-3-4-11-18(15)19/h3-4,6-7,9-11,13-14,19H,5,8,12H2,1-2H3,(H,22,24)/t14-,19-/m0/s1
InChIKeyDDJVFNIZYGKGQP-LIRRHRJNSA-N
MW406.94 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 94018656) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID94018656
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@@H](C(=O)N[C@H]1CCCc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O3S/c1-14(23(27(2,25)26)17-10-6-9-16(21)13-17)20(24)22-19-12-5-8-15-7-3-4-11-18(15)19/h3-4,6-7,9-11,13-14,19H,5,8,12H2,1-2H3,(H,22,24)/t14-,19-/m0/s1
InChIKeyDDJVFNIZYGKGQP-LIRRHRJNSA-N
XLogP3.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 46771192
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99950852
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044127
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93488529
(2R)-2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044122
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93486213
2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28984802
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 92672083
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 100770363
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125060775
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124561243
4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99130942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 94018656) is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is C[C@@H](C(=O)N[C@H]1CCCc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is DDJVFNIZYGKGQP-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-14(23(27(2,25)26)17-10-6-9-16(21)13-17)20(24)22-19-12-5-8-15-7-3-4-11-18(15)19/h3-4,6-7,9-11,13-14,19H,5,8,12H2,1-2H3,(H,22,24)/t14-,19-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 406.94 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 94018656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).