N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine

C22H31NO4S2 — CID 3747253

IUPACN,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
SMILESCCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31NO4S2/c1-4-5-6-7-16-23(17-28(24,25)21-12-8-19(2)9-13-21)18-29(26,27)22-14-10-20(3)11-15-22/h8-15H,4-7,16-18H2,1-3H3
InChIKeyJNUXLFWPSMEIDT-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.35
Rot. Bonds11

About N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine

N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine (PubChem CID 3747253) has the molecular formula C22H31NO4S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine.

Molecular Properties

Compound NameN,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
PubChem CID3747253
Molecular FormulaC22H31NO4S2
Molecular Weight437.63 g/mol
Exact Mass437.17
IUPAC NameN,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
SMILESCCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31NO4S2/c1-4-5-6-7-16-23(17-28(24,25)21-12-8-19(2)9-13-21)18-29(26,27)22-14-10-20(3)11-15-22/h8-15H,4-7,16-18H2,1-3H3
InChIKeyJNUXLFWPSMEIDT-UHFFFAOYSA-N
XLogP4.35
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
CID 88515557
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine?
The IUPAC name of N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine (CID 3747253) is N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine.
What is the SMILES notation for N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine?
The canonical SMILES for N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine is CCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine?
The InChIKey is JNUXLFWPSMEIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S2/c1-4-5-6-7-16-23(17-28(24,25)21-12-8-19(2)9-13-21)18-29(26,27)22-14-10-20(3)11-15-22/h8-15H,4-7,16-18H2,1-3H3.
What are the key properties of N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine?
N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine has a molecular weight of 437.63 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine is sourced from PubChem (CID 3747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).