N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide

C32H35Cl2N3O4S — CID 166353730

IUPACN'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C(=O)N(C)[C@H]3CC[C@@H](c4ccc(Cl)c(Cl)c4)c4ccccc43)cc2)C1
InChIInChI=1S/C32H35Cl2N3O4S/c1-20-16-21(2)19-37(18-20)42(40,41)24-11-9-23(10-12-24)35-31(38)32(39)36(3)30-15-13-25(26-6-4-5-7-27(26)30)22-8-14-28(33)29(34)17-22/h4-12,14,17,20-21,25,30H,13,15-16,18-19H2,1-3H3,(H,35,38)/t20?,21?,25-,30-/m0/s1
InChIKeyXGZKBTZISDSHRT-WAMQRUACSA-N
MW628.62 g/mol
LogP6.72
Rot. Bonds5

About N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide

N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide (PubChem CID 166353730) has the molecular formula C32H35Cl2N3O4S and a molecular weight of 628.62 g/mol. Its IUPAC name is N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide.

Molecular Properties

Compound NameN'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide
PubChem CID166353730
Molecular FormulaC32H35Cl2N3O4S
Molecular Weight628.62 g/mol
Exact Mass627.17
IUPAC NameN'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C(=O)N(C)[C@H]3CC[C@@H](c4ccc(Cl)c(Cl)c4)c4ccccc43)cc2)C1
InChIInChI=1S/C32H35Cl2N3O4S/c1-20-16-21(2)19-37(18-20)42(40,41)24-11-9-23(10-12-24)35-31(38)32(39)36(3)30-15-13-25(26-6-4-5-7-27(26)30)22-8-14-28(33)29(34)17-22/h4-12,14,17,20-21,25,30H,13,15-16,18-19H2,1-3H3,(H,35,38)/t20?,21?,25-,30-/m0/s1
InChIKeyXGZKBTZISDSHRT-WAMQRUACSA-N
XLogP6.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N,2,2,4,4,6,6-heptamethyl-5-oxoheptanamide
CID 169187571
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 2449783
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627340
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9180321
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,5-difluorobenzamide
CID 43030164
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(2-methoxyphenyl)acetamide
CID 7987505
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 29056312

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide?
The IUPAC name of N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide (CID 166353730) is N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide.
What is the SMILES notation for N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide?
The canonical SMILES for N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide is CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C(=O)N(C)[C@H]3CC[C@@H](c4ccc(Cl)c(Cl)c4)c4ccccc43)cc2)C1.
What is the InChIKey of N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide?
The InChIKey is XGZKBTZISDSHRT-WAMQRUACSA-N. The full InChI is InChI=1S/C32H35Cl2N3O4S/c1-20-16-21(2)19-37(18-20)42(40,41)24-11-9-23(10-12-24)35-31(38)32(39)36(3)30-15-13-25(26-6-4-5-7-27(26)30)22-8-14-28(33)29(34)17-22/h4-12,14,17,20-21,25,30H,13,15-16,18-19H2,1-3H3,(H,35,38)/t20?,21?,25-,30-/m0/s1.
What are the key properties of N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide?
N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide has a molecular weight of 628.62 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N'-methyloxamide is sourced from PubChem (CID 166353730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).