4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide

C20H31ClN4O5S — CID 67055744

IUPAC4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(CC2CCN(S(C)(=O)=O)CC2)CCO1
InChIInChI=1S/C20H31ClN4O5S/c1-29-19-10-18(22)17(21)9-16(19)20(26)23-11-15-13-24(7-8-30-15)12-14-3-5-25(6-4-14)31(2,27)28/h9-10,14-15H,3-8,11-13,22H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyHYUUGAZRJIWPBF-HNNXBMFYSA-N
MW475.01 g/mol
LogP1.03
Rot. Bonds7

About 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide (PubChem CID 67055744) has the molecular formula C20H31ClN4O5S and a molecular weight of 475.01 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
PubChem CID67055744
Molecular FormulaC20H31ClN4O5S
Molecular Weight475.01 g/mol
Exact Mass474.17
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(CC2CCN(S(C)(=O)=O)CC2)CCO1
InChIInChI=1S/C20H31ClN4O5S/c1-29-19-10-18(22)17(21)9-16(19)20(26)23-11-15-13-24(7-8-30-15)12-14-3-5-25(6-4-14)31(2,27)28/h9-10,14-15H,3-8,11-13,22H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyHYUUGAZRJIWPBF-HNNXBMFYSA-N
XLogP1.03
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 59510467
CID 59510467
4-amino-5-chloro-N-[[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 67055727
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
CID 141247863
4-amino-5-chloro-2-ethoxy-N-[[4-[(1-methylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxyacetaldehyde
CID 143850814
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-2-ethoxy-N-[[4-[[1-(imidazole-1-carbonyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]benzamide
CID 59510491
4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 3087006
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 42635083
4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 3087008
4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
CID 6450587
tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 59510500

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide (CID 67055744) is 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(CC2CCN(S(C)(=O)=O)CC2)CCO1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide?
The InChIKey is HYUUGAZRJIWPBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31ClN4O5S/c1-29-19-10-18(22)17(21)9-16(19)20(26)23-11-15-13-24(7-8-30-15)12-14-3-5-25(6-4-14)31(2,27)28/h9-10,14-15H,3-8,11-13,22H2,1-2H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide has a molecular weight of 475.01 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide is sourced from PubChem (CID 67055744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).