N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

C20H31N3O2S — CID 59230320

IUPACN-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CC=CC3)cc2)CC1
InChIInChI=1S/C20H31N3O2S/c1-16(2)26(24,25)22-19-7-5-17(6-8-19)15-21-18-9-11-20(12-10-18)23-13-3-4-14-23/h3-4,9-12,16-17,19,21-22H,5-8,13-15H2,1-2H3
InChIKeyQTGOVVSUFYMDSH-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.36
Rot. Bonds7

About N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59230320) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59230320
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CC=CC3)cc2)CC1
InChIInChI=1S/C20H31N3O2S/c1-16(2)26(24,25)22-19-7-5-17(6-8-19)15-21-18-9-11-20(12-10-18)23-13-3-4-14-23/h3-4,9-12,16-17,19,21-22H,5-8,13-15H2,1-2H3
InChIKeyQTGOVVSUFYMDSH-UHFFFAOYSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939329
N-[4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939448
N-[4-[[4-(4,5-dichloroimidazol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 118376576
N-[4-[(4-thiophen-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938861
N-[4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939085
N-[4-[[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 118376791
N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939123
N-[3-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]phenyl]acetamide
CID 70938922
N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70910997
2-methyl-N-[4-[(4-propan-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938806
2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
CID 70939620
N-[4-[[3-(cyclopropylmethoxy)-4-methylanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230354

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59230320) is N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CC=CC3)cc2)CC1.
What is the InChIKey of N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is QTGOVVSUFYMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-16(2)26(24,25)22-19-7-5-17(6-8-19)15-21-18-9-11-20(12-10-18)23-13-3-4-14-23/h3-4,9-12,16-17,19,21-22H,5-8,13-15H2,1-2H3.
What are the key properties of N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 377.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59230320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).