3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine

C29H36N2O3S — CID 68737457

IUPAC3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine
SMILESO=S(=O)(c1ccc(C2CCCCC(NCCc3cccc4ccccc34)C2)cc1)N1CCOCC1
InChIInChI=1S/C29H36N2O3S/c32-35(33,31-18-20-34-21-19-31)28-14-12-23(13-15-28)26-7-1-3-10-27(22-26)30-17-16-25-9-5-8-24-6-2-4-11-29(24)25/h2,4-6,8-9,11-15,26-27,30H,1,3,7,10,16-22H2
InChIKeyNMXGCBIQUQFZAB-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.11
Rot. Bonds7

About 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine

3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine (PubChem CID 68737457) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine
PubChem CID68737457
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine
SMILESO=S(=O)(c1ccc(C2CCCCC(NCCc3cccc4ccccc34)C2)cc1)N1CCOCC1
InChIInChI=1S/C29H36N2O3S/c32-35(33,31-18-20-34-21-19-31)28-14-12-23(13-15-28)26-7-1-3-10-27(22-26)30-17-16-25-9-5-8-24-6-2-4-11-29(24)25/h2,4-6,8-9,11-15,26-27,30H,1,3,7,10,16-22H2
InChIKeyNMXGCBIQUQFZAB-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1H-imidazol-2-yl)phenyl]-N-(2-naphthalen-1-ylethyl)cyclohexan-1-amine
CID 68736142
N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine
CID 68738369
4-[4-(naphthalen-1-ylmethoxy)phenyl]sulfonylmorpholine
CID 7612861
N'-[5-[(1R,3S)-3-(2-naphthalen-1-ylethylamino)cyclopentyl]-2-pyridinyl]ethane-1,2-diamine
CID 123935611
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 60568104
naphthalen-1-ylmethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6053384
N-[(2-chlorophenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 27137564
3-(2-fluorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 30506440
1-(4-cyclohexylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979767
N-[(2-chlorophenyl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine
CID 27656588
1-(4-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)methanamine
CID 27656690

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine (CID 68737457) is 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine is O=S(=O)(c1ccc(C2CCCCC(NCCc3cccc4ccccc34)C2)cc1)N1CCOCC1.
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine?
The InChIKey is NMXGCBIQUQFZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c32-35(33,31-18-20-34-21-19-31)28-14-12-23(13-15-28)26-7-1-3-10-27(22-26)30-17-16-25-9-5-8-24-6-2-4-11-29(24)25/h2,4-6,8-9,11-15,26-27,30H,1,3,7,10,16-22H2.
What are the key properties of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine?
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine has a molecular weight of 492.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine is sourced from PubChem (CID 68737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).