(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide

C19H30ClN3O4S — CID 99971461

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NCCC2CCN(C)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H30ClN3O4S/c1-14(19(24)21-10-7-15-8-11-22(2)12-9-15)23(28(4,25)26)16-5-6-18(27-3)17(20)13-16/h5-6,13-15H,7-12H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyGMAQFMYEEFIHRH-AWEZNQCLSA-N
MW431.99 g/mol
LogP2.35
Rot. Bonds8

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide (PubChem CID 99971461) has the molecular formula C19H30ClN3O4S and a molecular weight of 431.99 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
PubChem CID99971461
Molecular FormulaC19H30ClN3O4S
Molecular Weight431.99 g/mol
Exact Mass431.16
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NCCC2CCN(C)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H30ClN3O4S/c1-14(19(24)21-10-7-15-8-11-22(2)12-9-15)23(28(4,25)26)16-5-6-18(27-3)17(20)13-16/h5-6,13-15H,7-12H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyGMAQFMYEEFIHRH-AWEZNQCLSA-N
XLogP2.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95119189
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 132663988
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
CID 125066054
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 132663526
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 125066082
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125088242
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 99644479
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190418
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125057622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide (CID 99971461) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide is COc1ccc(N([C@@H](C)C(=O)NCCC2CCN(C)CC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide?
The InChIKey is GMAQFMYEEFIHRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30ClN3O4S/c1-14(19(24)21-10-7-15-8-11-22(2)12-9-15)23(28(4,25)26)16-5-6-18(27-3)17(20)13-16/h5-6,13-15H,7-12H2,1-4H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide has a molecular weight of 431.99 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide is sourced from PubChem (CID 99971461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).