N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen

C29H38N2O4S2 — CID 142805296

IUPACN-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen
SMILESC=C.CCCC(CC)NCc1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccn2)cc1.[H][H]
InChIInChI=1S/C27H32N2O4S2.C2H4.H2/c1-3-7-23(4-2)29-19-20-9-14-24(15-10-20)34(30,31)25-16-13-22(21-11-12-21)18-26(25)35(32,33)27-8-5-6-17-28-27;1-2;/h5-6,8-10,13-18,21,23,29H,3-4,7,11-12,19H2,1-2H3;1-2H2;1H
InChIKeyIPABDINWEPUNQM-UHFFFAOYSA-N
MW542.77 g/mol
LogP6.34
Rot. Bonds11

About N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen

N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen (PubChem CID 142805296) has the molecular formula C29H38N2O4S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen
PubChem CID142805296
Molecular FormulaC29H38N2O4S2
Molecular Weight542.77 g/mol
Exact Mass542.23
IUPAC NameN-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen
SMILESC=C.CCCC(CC)NCc1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccn2)cc1.[H][H]
InChIInChI=1S/C27H32N2O4S2.C2H4.H2/c1-3-7-23(4-2)29-19-20-9-14-24(15-10-20)34(30,31)25-16-13-22(21-11-12-21)18-26(25)35(32,33)27-8-5-6-17-28-27;1-2;/h5-6,8-10,13-18,21,23,29H,3-4,7,11-12,19H2,1-2H3;1-2H2;1H
InChIKeyIPABDINWEPUNQM-UHFFFAOYSA-N
XLogP6.34
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-cyclopropyl-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)phenyl]sulfonylpyridine
CID 70998589
N-[5-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 10482191
2-[5-propan-2-yl-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine
CID 10026441
N-[(4-methylphenyl)methyl]hexan-3-amine
CID 62117408
N-(naphthalen-2-ylmethyl)hexan-3-amine
CID 63477604
4-[(1-pyridin-2-ylethylamino)methyl]benzenesulfonamide
CID 43192891
N-[(4-chlorophenyl)methyl]hexan-3-amine
CID 62118720
N-[(4-fluorophenyl)methyl]hexan-3-amine
CID 62118907
2-[5-cyclopropyl-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)phenyl]sulfanylpyridine
CID 70998577
1-N-cyclopropyl-4-N-(3-phenyl-1-pyridin-2-ylpropyl)benzene-1,4-disulfonamide
CID 146094199
N-[(4-cyclopropylphenyl)methyl]-1-phenylpropan-1-amine
CID 79979602
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexan-3-amine
CID 62117418

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen?
The IUPAC name of N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen (CID 142805296) is N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen.
What is the SMILES notation for N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen?
The canonical SMILES for N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen is C=C.CCCC(CC)NCc1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccn2)cc1.[H][H].
What is the InChIKey of N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen?
The InChIKey is IPABDINWEPUNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S2.C2H4.H2/c1-3-7-23(4-2)29-19-20-9-14-24(15-10-20)34(30,31)25-16-13-22(21-11-12-21)18-26(25)35(32,33)27-8-5-6-17-28-27;1-2;/h5-6,8-10,13-18,21,23,29H,3-4,7,11-12,19H2,1-2H3;1-2H2;1H.
What are the key properties of N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen?
N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen has a molecular weight of 542.77 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-cyclopropyl-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]methyl]hexan-3-amine;ethene;molecular hydrogen is sourced from PubChem (CID 142805296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).