1-tert-butylsulfonyl-N-propylheptan-4-amine

C14H31NO2S — CID 106727136

IUPAC1-tert-butylsulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)CCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H31NO2S/c1-6-9-13(15-11-7-2)10-8-12-18(16,17)14(3,4)5/h13,15H,6-12H2,1-5H3
InChIKeyQMLVSOMYPGNIRV-UHFFFAOYSA-N
MW277.47 g/mol
LogP3.15
Rot. Bonds9

About 1-tert-butylsulfonyl-N-propylheptan-4-amine

1-tert-butylsulfonyl-N-propylheptan-4-amine (PubChem CID 106727136) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-N-propylheptan-4-amine
PubChem CID106727136
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC Name1-tert-butylsulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)CCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H31NO2S/c1-6-9-13(15-11-7-2)10-8-12-18(16,17)14(3,4)5/h13,15H,6-12H2,1-5H3
InChIKeyQMLVSOMYPGNIRV-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-6-methoxy-6-methyl-N-propylheptan-4-amine
CID 103027266
1-[(2-methylpropan-2-yl)oxy]-N-propylheptan-4-amine
CID 112590468
5-ethylsulfonyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 115646739
2-(heptan-4-ylamino)ethanesulfonamide
CID 43551797
1-tert-butylsulfonyl-3-methoxy-N-propylpropan-2-amine
CID 107508526
N-(2-ethylsulfonylethyl)undecan-6-amine
CID 103780991
4-bromo-1-tert-butylsulfonylhexane
CID 106729129
6-tert-butylsulfonyl-4,4-dimethyl-N-propylhexan-2-amine
CID 106732369
6,6-dimethyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 114211104
N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine
CID 106230146
3-tert-butylsulfonyl-N-ethylpropan-1-amine
CID 64645773
6-methoxy-1-methylsulfonyl-N-propylhexan-3-amine
CID 65092471

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-N-propylheptan-4-amine?
The IUPAC name of 1-tert-butylsulfonyl-N-propylheptan-4-amine (CID 106727136) is 1-tert-butylsulfonyl-N-propylheptan-4-amine.
What is the SMILES notation for 1-tert-butylsulfonyl-N-propylheptan-4-amine?
The canonical SMILES for 1-tert-butylsulfonyl-N-propylheptan-4-amine is CCCNC(CCC)CCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonyl-N-propylheptan-4-amine?
The InChIKey is QMLVSOMYPGNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-6-9-13(15-11-7-2)10-8-12-18(16,17)14(3,4)5/h13,15H,6-12H2,1-5H3.
What are the key properties of 1-tert-butylsulfonyl-N-propylheptan-4-amine?
1-tert-butylsulfonyl-N-propylheptan-4-amine has a molecular weight of 277.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-N-propylheptan-4-amine is sourced from PubChem (CID 106727136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).