4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride

C29H37ClN2O4S2 — CID 67804041

IUPAC4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride
SMILESCCC(CCN(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)NC1CCc2ccccc2C1.Cl
InChIInChI=1S/C29H36N2O4S2.ClH/c1-4-26(30-27-14-13-24-7-5-6-8-25(24)21-27)19-20-31(36(32,33)28-15-9-22(2)10-16-28)37(34,35)29-17-11-23(3)12-18-29;/h5-12,15-18,26-27,30H,4,13-14,19-21H2,1-3H3;1H
InChIKeyAPJUJBVQFXGENV-UHFFFAOYSA-N
MW577.21 g/mol
LogP5.42
Rot. Bonds10

About 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride

4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride (PubChem CID 67804041) has the molecular formula C29H37ClN2O4S2 and a molecular weight of 577.21 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride
PubChem CID67804041
Molecular FormulaC29H37ClN2O4S2
Molecular Weight577.21 g/mol
Exact Mass576.19
IUPAC Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride
SMILESCCC(CCN(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)NC1CCc2ccccc2C1.Cl
InChIInChI=1S/C29H36N2O4S2.ClH/c1-4-26(30-27-14-13-24-7-5-6-8-25(24)21-27)19-20-31(36(32,33)28-15-9-22(2)10-16-28)37(34,35)29-17-11-23(3)12-18-29;/h5-12,15-18,26-27,30H,4,13-14,19-21H2,1-3H3;1H
InChIKeyAPJUJBVQFXGENV-UHFFFAOYSA-N
XLogP5.42
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.21
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-1-ol;hydrochloride
CID 91662998
(2S)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butan-1-ol
CID 93026650
N-ethyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]methanesulfonamide
CID 61014017
1-N,1-N-dimethyl-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propane-1,2-diamine
CID 82944891
N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]methanesulfonamide;hydrochloride
CID 19377083
2-(4-methyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 91832960
N-(1-thiophen-2-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 55153023
N-(2-ethylhexyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43222596
N-[1-(2-fluorophenyl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115994378
N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]methanesulfonamide
CID 19377065
N,N-dimethyl-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 43226352
4-methyl-2-[1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride (CID 67804041) is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride is CCC(CCN(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)NC1CCc2ccccc2C1.Cl.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride?
The InChIKey is APJUJBVQFXGENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S2.ClH/c1-4-26(30-27-14-13-24-7-5-6-8-25(24)21-27)19-20-31(36(32,33)28-15-9-22(2)10-16-28)37(34,35)29-17-11-23(3)12-18-29;/h5-12,15-18,26-27,30H,4,13-14,19-21H2,1-3H3;1H.
What are the key properties of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride?
4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride has a molecular weight of 577.21 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67804041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).