2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C27H37N3O5S — CID 11569838

IUPAC2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCC(C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C27H37N3O5S/c1-4-30(5-2)18-10-11-19(3)28-26(31)22-14-8-9-15-24(22)36(34,35)29-23-17-16-20-12-6-7-13-21(20)25(23)27(32)33/h8-9,14-17,19,29H,4-7,10-13,18H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyDUDJCEJFMZMHHZ-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.30
Rot. Bonds12

About 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11569838) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11569838
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Name2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCC(C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C27H37N3O5S/c1-4-30(5-2)18-10-11-19(3)28-26(31)22-14-8-9-15-24(22)36(34,35)29-23-17-16-20-12-6-7-13-21(20)25(23)27(32)33/h8-9,14-17,19,29H,4-7,10-13,18H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyDUDJCEJFMZMHHZ-UHFFFAOYSA-N
XLogP4.30
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid with MolForge

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Related Compounds

2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863110
2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11677588
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863555
methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 68864649
2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11670027
2-[(2-chloro-6-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866616
(4S)-1-N,1-N-diethyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pentane-1,4-diamine
CID 125480311
3-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylic acid
CID 68863364
2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11642511
5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
CID 114895437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11569838) is 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCC(C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is DUDJCEJFMZMHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-4-30(5-2)18-10-11-19(3)28-26(31)22-14-8-9-15-24(22)36(34,35)29-23-17-16-20-12-6-7-13-21(20)25(23)27(32)33/h8-9,14-17,19,29H,4-7,10-13,18H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 515.68 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11569838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).