N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide

C19H31N3O2S — CID 70938875

IUPACN-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C19H31N3O2S/c1-19(2,3)25(23,24)21-14-6-4-5-13-20-17-9-11-18(12-10-17)22-15-7-8-16-22/h7-12,20-21H,4-6,13-16H2,1-3H3
InChIKeyMBQSFNJPQSFVNI-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.36
Rot. Bonds9

About N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide

N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 70938875) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide
PubChem CID70938875
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC NameN-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C19H31N3O2S/c1-19(2,3)25(23,24)21-14-6-4-5-13-20-17-9-11-18(12-10-17)22-15-7-8-16-22/h7-12,20-21H,4-6,13-16H2,1-3H3
InChIKeyMBQSFNJPQSFVNI-UHFFFAOYSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide
CID 59230957
N-(5-anilinopentyl)-2-methylpropane-2-sulfonamide
CID 70939729
2-methyl-N-[5-(4-thiophen-2-ylanilino)pentyl]propane-2-sulfonamide
CID 59230144
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939625
2-methyl-N-[5-(2,4,6-trifluoroanilino)pentyl]propane-2-sulfonamide
CID 70939637
N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide
CID 59231544
N-[5-(1H-indazol-5-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939628
N-[5-[3-(cyclopropylmethoxy)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939642
N-[5-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]pentyl]-2-methylpropane-2-sulfonamide
CID 89118415
N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939102
N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]pentyl]-2-methylpropane-2-sulfonamide
CID 118376644

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide (CID 70938875) is N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N2CC=CC2)cc1.
What is the InChIKey of N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is MBQSFNJPQSFVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-19(2,3)25(23,24)21-14-6-4-5-13-20-17-9-11-18(12-10-17)22-15-7-8-16-22/h7-12,20-21H,4-6,13-16H2,1-3H3.
What are the key properties of N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide?
N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 365.54 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70938875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).