(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C23H30ClN3O4S — CID 125072000

IUPAC(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-17(27(32(3,29)30)20-9-10-22(31-2)21(24)14-20)23(28)25-15-18-7-6-8-19(13-18)16-26-11-4-5-12-26/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyVCRCGSRWDHKLOL-QGZVFWFLSA-N
MW480.03 g/mol
LogP3.42
Rot. Bonds9

About (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 125072000) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID125072000
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-17(27(32(3,29)30)20-9-10-22(31-2)21(24)14-20)23(28)25-15-18-7-6-8-19(13-18)16-26-11-4-5-12-26/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyVCRCGSRWDHKLOL-QGZVFWFLSA-N
XLogP3.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190418
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189259
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190492
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 125072410
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190493
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 125066082
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133204189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 125072000) is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is VCRCGSRWDHKLOL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-17(27(32(3,29)30)20-9-10-22(31-2)21(24)14-20)23(28)25-15-18-7-6-8-19(13-18)16-26-11-4-5-12-26/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 480.03 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 125072000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).