N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride

C21H29ClN2O2S — CID 69242109

IUPACN-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNCC3CC3)cc2)cc1.Cl
InChIInChI=1S/C21H28N2O2S.ClH/c1-16(2)19-7-11-21(12-8-19)26(24,25)23-20-9-5-17(6-10-20)13-14-22-15-18-3-4-18;/h5-12,16,18,22-23H,3-4,13-15H2,1-2H3;1H
InChIKeyVZKWTLWXUTUOAH-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.57
Rot. Bonds9

About N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride

N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 69242109) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID69242109
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC NameN-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNCC3CC3)cc2)cc1.Cl
InChIInChI=1S/C21H28N2O2S.ClH/c1-16(2)19-7-11-21(12-8-19)26(24,25)23-20-9-5-17(6-10-20)13-14-22-15-18-3-4-18;/h5-12,16,18,22-23H,3-4,13-15H2,1-2H3;1H
InChIKeyVZKWTLWXUTUOAH-UHFFFAOYSA-N
XLogP4.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 67419833
N-[4-[2-(dipropylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 11676519
2-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl-prop-2-enylcarbamic acid
CID 143211613
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 169370345
4-propan-2-yl-N-[6-[2-(propylamino)ethyl]-3-pyridinyl]benzenesulfonamide;dihydrochloride
CID 69243399
N-(4-chlorophenyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106060850
2-methyl-N-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]propanamide
CID 26965637
4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide
CID 141122627
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
CID 69241138
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (CID 69242109) is N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNCC3CC3)cc2)cc1.Cl.
What is the InChIKey of N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is VZKWTLWXUTUOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S.ClH/c1-16(2)19-7-11-21(12-8-19)26(24,25)23-20-9-5-17(6-10-20)13-14-22-15-18-3-4-18;/h5-12,16,18,22-23H,3-4,13-15H2,1-2H3;1H.
What are the key properties of N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 409.00 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 69242109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).