(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C25H35N3O4S — CID 68863555

IUPAC(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)[C@@H](C)CCC2
InChIInChI=1S/C25H35N3O4S/c1-4-28(5-2)17-9-16-26-20-12-6-7-13-22(20)33(31,32)27-21-15-14-19-11-8-10-18(3)23(19)24(21)25(29)30/h6-7,12-15,18,26-27H,4-5,8-11,16-17H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyLRQHGJIEPXWRMF-SFHVURJKSA-N
MW473.64 g/mol
LogP4.77
Rot. Bonds11

About (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 68863555) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID68863555
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)[C@@H](C)CCC2
InChIInChI=1S/C25H35N3O4S/c1-4-28(5-2)17-9-16-26-20-12-6-7-13-22(20)33(31,32)27-21-15-14-19-11-8-10-18(3)23(19)24(21)25(29)30/h6-7,12-15,18,26-27H,4-5,8-11,16-17H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyLRQHGJIEPXWRMF-SFHVURJKSA-N
XLogP4.77
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11677588
2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
2-[(4-fluorophenyl)sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863953
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-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11569838
2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11670027
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
CID 68864889
2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11642511
2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863110
(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 86713245
methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 68864649

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 68863555) is (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)[C@@H](C)CCC2.
What is the InChIKey of (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is LRQHGJIEPXWRMF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-4-28(5-2)17-9-16-26-20-12-6-7-13-22(20)33(31,32)27-21-15-14-19-11-8-10-18(3)23(19)24(21)25(29)30/h6-7,12-15,18,26-27H,4-5,8-11,16-17H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 473.64 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 68863555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).