2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide

C27H34N4O4S — CID 142040370

IUPAC2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(NCCN4CCOCC4)cccc23)cc1
InChIInChI=1S/C27H34N4O4S/c1-27(2,3)26(32)29-20-10-12-21(13-11-20)30-36(33,34)25-9-5-6-22-23(25)7-4-8-24(22)28-14-15-31-16-18-35-19-17-31/h4-13,28,30H,14-19H2,1-3H3,(H,29,32)
InChIKeyBXLPAACORDIMOA-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.37
Rot. Bonds8

About 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide

2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide (PubChem CID 142040370) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
PubChem CID142040370
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(NCCN4CCOCC4)cccc23)cc1
InChIInChI=1S/C27H34N4O4S/c1-27(2,3)26(32)29-20-10-12-21(13-11-20)30-36(33,34)25-9-5-6-22-23(25)7-4-8-24(22)28-14-15-31-16-18-35-19-17-31/h4-13,28,30H,14-19H2,1-3H3,(H,29,32)
InChIKeyBXLPAACORDIMOA-UHFFFAOYSA-N
XLogP4.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyethoxy)ethyl N-[5-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfamoyl]naphthalen-1-yl]carbamate
CID 142040330
3-fluoro-N-[4-[[5-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 10141380
N-[2-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]phenyl]morpholine-4-carboxamide
CID 142036869
N-[4-[[5-(dibenzylamino)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 59900306
2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034
5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
CID 11155424
3-methyl-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzenesulfonamide
CID 112981487
N-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-morpholin-4-ylacetamide
CID 16623903
benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide
CID 167674991
2,2-dimethyl-N-[4-[[6-(2-oxopyrrolidin-1-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040336
N-[4-[[5-(4-ethylpiperazin-1-yl)naphthalen-1-yl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 142040366
3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040386

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide (CID 142040370) is 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(NCCN4CCOCC4)cccc23)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The InChIKey is BXLPAACORDIMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-27(2,3)26(32)29-20-10-12-21(13-11-20)30-36(33,34)25-9-5-6-22-23(25)7-4-8-24(22)28-14-15-31-16-18-35-19-17-31/h4-13,28,30H,14-19H2,1-3H3,(H,29,32).
What are the key properties of 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide has a molecular weight of 510.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide is sourced from PubChem (CID 142040370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).