N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide

C19H35N3O4S — CID 70939625

IUPACN-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C19H35N3O4S/c1-19(2,3)27(25,26)21-12-6-4-5-11-20-17-7-9-18(10-8-17)22(13-15-23)14-16-24/h7-10,20-21,23-24H,4-6,11-16H2,1-3H3
InChIKeyVEDIXQXQLRTDAC-UHFFFAOYSA-N
MW401.57 g/mol
LogP1.78
Rot. Bonds13

About N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide

N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939625) has the molecular formula C19H35N3O4S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide
PubChem CID70939625
Molecular FormulaC19H35N3O4S
Molecular Weight401.57 g/mol
Exact Mass401.23
IUPAC NameN-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C19H35N3O4S/c1-19(2,3)27(25,26)21-12-6-4-5-11-20-17-7-9-18(10-8-17)22(13-15-23)14-16-24/h7-10,20-21,23-24H,4-6,11-16H2,1-3H3
InChIKeyVEDIXQXQLRTDAC-UHFFFAOYSA-N
XLogP1.78
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-anilinopentyl)-2-methylpropane-2-sulfonamide
CID 70939729
3-[N-(2-hydroxyethyl)-4-(2-hydroxyethylamino)anilino]propan-1-ol
CID 140636475
N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70938875
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
2-methyl-N-[5-(4-thiophen-2-ylanilino)pentyl]propane-2-sulfonamide
CID 59230144
2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide
CID 59230957
N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide
CID 59231544
N-ethyl-4-(5-hydroxypentylamino)benzenesulfonamide
CID 107318094
N-methyl-N-[4-[5-(propan-2-ylsulfonylamino)pentylamino]phenyl]acetamide
CID 70939605
5-(tert-butylsulfonylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanamide
CID 20630752
N-[5-(1H-indazol-5-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939628
5-(tert-butylsulfonylamino)-N-[4-(2,2-dimethylpropanoylamino)phenyl]pentanamide
CID 58958265

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide (CID 70939625) is N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is VEDIXQXQLRTDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O4S/c1-19(2,3)27(25,26)21-12-6-4-5-11-20-17-7-9-18(10-8-17)22(13-15-23)14-16-24/h7-10,20-21,23-24H,4-6,11-16H2,1-3H3.
What are the key properties of N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide?
N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 401.57 g/mol, XLogP of 1.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).