1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide

C33H38N2O3S — CID 139980371

IUPAC1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide
SMILESCCCCC(NC1CCc2cc(OC)ccc2C1Cc1ccccc1)c1c(S(N)(=O)=O)ccc2ccccc12
InChIInChI=1S/C33H38N2O3S/c1-3-4-14-31(33-28-13-9-8-12-24(28)16-20-32(33)39(34,36)37)35-30-19-15-25-22-26(38-2)17-18-27(25)29(30)21-23-10-6-5-7-11-23/h5-13,16-18,20,22,29-31,35H,3-4,14-15,19,21H2,1-2H3,(H2,34,36,37)
InChIKeyKVQRRNRBNVMYRF-UHFFFAOYSA-N
MW542.75 g/mol
LogP6.66
Rot. Bonds10

About 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide

1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide (PubChem CID 139980371) has the molecular formula C33H38N2O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide
PubChem CID139980371
Molecular FormulaC33H38N2O3S
Molecular Weight542.75 g/mol
Exact Mass542.26
IUPAC Name1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide
SMILESCCCCC(NC1CCc2cc(OC)ccc2C1Cc1ccccc1)c1c(S(N)(=O)=O)ccc2ccccc12
InChIInChI=1S/C33H38N2O3S/c1-3-4-14-31(33-28-13-9-8-12-24(28)16-20-32(33)39(34,36)37)35-30-19-15-25-22-26(38-2)17-18-27(25)29(30)21-23-10-6-5-7-11-23/h5-13,16-18,20,22,29-31,35H,3-4,14-15,19,21H2,1-2H3,(H2,34,36,37)
InChIKeyKVQRRNRBNVMYRF-UHFFFAOYSA-N
XLogP6.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide?
The IUPAC name of 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide (CID 139980371) is 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide.
What is the SMILES notation for 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide?
The canonical SMILES for 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide is CCCCC(NC1CCc2cc(OC)ccc2C1Cc1ccccc1)c1c(S(N)(=O)=O)ccc2ccccc12.
What is the InChIKey of 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide?
The InChIKey is KVQRRNRBNVMYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3S/c1-3-4-14-31(33-28-13-9-8-12-24(28)16-20-32(33)39(34,36)37)35-30-19-15-25-22-26(38-2)17-18-27(25)29(30)21-23-10-6-5-7-11-23/h5-13,16-18,20,22,29-31,35H,3-4,14-15,19,21H2,1-2H3,(H2,34,36,37).
What are the key properties of 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide?
1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide has a molecular weight of 542.75 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 139980371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).