N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide

C31H42N4O5S — CID 21362808

IUPACN-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide
SMILESCCN(CC1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)cc2C1
InChIInChI=1S/C31H42N4O5S/c1-3-33(22-23-12-14-34(15-13-23)31(37)35-16-18-40-19-17-35)28-9-5-24-4-8-27(20-26(24)21-28)32-30(36)25-6-10-29(11-7-25)41(2,38)39/h4,6-8,10-11,20,23,28H,3,5,9,12-19,21-22H2,1-2H3,(H,32,36)
InChIKeyQDJBFPBHEFSWLD-UHFFFAOYSA-N
MW582.77 g/mol
LogP3.69
Rot. Bonds7

About N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide

N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide (PubChem CID 21362808) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide
PubChem CID21362808
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC NameN-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide
SMILESCCN(CC1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)cc2C1
InChIInChI=1S/C31H42N4O5S/c1-3-33(22-23-12-14-34(15-13-23)31(37)35-16-18-40-19-17-35)28-9-5-24-4-8-27(20-26(24)21-28)32-30(36)25-6-10-29(11-7-25)41(2,38)39/h4,6-8,10-11,20,23,28H,3,5,9,12-19,21-22H2,1-2H3,(H,32,36)
InChIKeyQDJBFPBHEFSWLD-UHFFFAOYSA-N
XLogP3.69
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide
CID 68625373
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790
[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone
CID 22649552
4-ethyl-N-[3-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;hydrochloride
CID 18353184
2-N-ethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2,7-diamine
CID 21362812
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
4-methoxy-N-[3-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-pentylamino]propyl]phenyl]benzamide
CID 18352959
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
2-(4-methylsulfonylanilino)-1-morpholin-4-ylethanone
CID 28579517
4-(4-methylpiperidin-1-yl)sulfonyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 26269172

Frequently Asked Questions

What is the IUPAC name of N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide (CID 21362808) is N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide is CCN(CC1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)cc2C1.
What is the InChIKey of N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide?
The InChIKey is QDJBFPBHEFSWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-3-33(22-23-12-14-34(15-13-23)31(37)35-16-18-40-19-17-35)28-9-5-24-4-8-27(20-26(24)21-28)32-30(36)25-6-10-29(11-7-25)41(2,38)39/h4,6-8,10-11,20,23,28H,3,5,9,12-19,21-22H2,1-2H3,(H,32,36).
What are the key properties of N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide?
N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide has a molecular weight of 582.77 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[ethyl-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 21362808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).