N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide

C25H33ClN2O2S — CID 57467330

IUPACN-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide
SMILESCN(CCCc1ccc2c(c1)C(Cc1ccccc1Cl)C(N)CC2)S(=O)(=O)CC1CC1
InChIInChI=1S/C25H33ClN2O2S/c1-28(31(29,30)17-19-8-9-19)14-4-5-18-10-11-20-12-13-25(27)23(22(20)15-18)16-21-6-2-3-7-24(21)26/h2-3,6-7,10-11,15,19,23,25H,4-5,8-9,12-14,16-17,27H2,1H3
InChIKeyZBSATDTXZULWPK-UHFFFAOYSA-N
MW461.07 g/mol
LogP4.54
Rot. Bonds9

About N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide

N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide (PubChem CID 57467330) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide
PubChem CID57467330
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC NameN-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide
SMILESCN(CCCc1ccc2c(c1)C(Cc1ccccc1Cl)C(N)CC2)S(=O)(=O)CC1CC1
InChIInChI=1S/C25H33ClN2O2S/c1-28(31(29,30)17-19-8-9-19)14-4-5-18-10-11-20-12-13-25(27)23(22(20)15-18)16-21-6-2-3-7-24(21)26/h2-3,6-7,10-11,15,19,23,25H,4-5,8-9,12-14,16-17,27H2,1H3
InChIKeyZBSATDTXZULWPK-UHFFFAOYSA-N
XLogP4.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.07
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide (CID 57467330) is N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide is CN(CCCc1ccc2c(c1)C(Cc1ccccc1Cl)C(N)CC2)S(=O)(=O)CC1CC1.
What is the InChIKey of N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide?
The InChIKey is ZBSATDTXZULWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-28(31(29,30)17-19-8-9-19)14-4-5-18-10-11-20-12-13-25(27)23(22(20)15-18)16-21-6-2-3-7-24(21)26/h2-3,6-7,10-11,15,19,23,25H,4-5,8-9,12-14,16-17,27H2,1H3.
What are the key properties of N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide?
N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide has a molecular weight of 461.07 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-amino-8-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide is sourced from PubChem (CID 57467330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).