6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine

C15H24N2O3S — CID 64652461

IUPAC6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
SMILESCCCNC(C)CCCCS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O3S/c1-3-11-16-13(2)6-4-5-12-21(20)15-9-7-14(8-10-15)17(18)19/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeyDQMBWRWEKYICPW-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.26
Rot. Bonds10

About 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine

6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine (PubChem CID 64652461) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
PubChem CID64652461
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
SMILESCCCNC(C)CCCCS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O3S/c1-3-11-16-13(2)6-4-5-12-21(20)15-9-7-14(8-10-15)17(18)19/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeyDQMBWRWEKYICPW-UHFFFAOYSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64650795
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
CID 64651859
4-(4-tert-butylphenyl)sulfinyl-N-propylbutan-2-amine
CID 64651165
5-(3-chlorophenyl)sulfinyl-N-propylpentan-2-amine
CID 64657988
4-nitro-N-nonan-2-ylaniline
CID 43719788
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine?
The IUPAC name of 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine (CID 64652461) is 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine.
What is the SMILES notation for 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine?
The canonical SMILES for 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine is CCCNC(C)CCCCS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine?
The InChIKey is DQMBWRWEKYICPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-11-16-13(2)6-4-5-12-21(20)15-9-7-14(8-10-15)17(18)19/h7-10,13,16H,3-6,11-12H2,1-2H3.
What are the key properties of 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine?
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine has a molecular weight of 312.43 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine is sourced from PubChem (CID 64652461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).