(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine

C28H40F2N2O2S — CID 173159360

IUPAC(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine
SMILESCCCC(CCC)S(=O)(=O)C(c1cc(F)cc(F)c1)[C@@H](N)CCNC1(c2cccc(CC)c2)CC1
InChIInChI=1S/C28H40F2N2O2S/c1-4-8-25(9-5-2)35(33,34)27(21-17-23(29)19-24(30)18-21)26(31)12-15-32-28(13-14-28)22-11-7-10-20(6-3)16-22/h7,10-11,16-19,25-27,32H,4-6,8-9,12-15,31H2,1-3H3/t26-,27?/m0/s1
InChIKeyRUWCREUKDQXIQY-QBHOUYDASA-N
MW506.70 g/mol
LogP5.95
Rot. Bonds14

About (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine

(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine (PubChem CID 173159360) has the molecular formula C28H40F2N2O2S and a molecular weight of 506.70 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine
PubChem CID173159360
Molecular FormulaC28H40F2N2O2S
Molecular Weight506.70 g/mol
Exact Mass506.28
IUPAC Name(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine
SMILESCCCC(CCC)S(=O)(=O)C(c1cc(F)cc(F)c1)[C@@H](N)CCNC1(c2cccc(CC)c2)CC1
InChIInChI=1S/C28H40F2N2O2S/c1-4-8-25(9-5-2)35(33,34)27(21-17-23(29)19-24(30)18-21)26(31)12-15-32-28(13-14-28)22-11-7-10-20(6-3)16-22/h7,10-11,16-19,25-27,32H,4-6,8-9,12-15,31H2,1-3H3/t26-,27?/m0/s1
InChIKeyRUWCREUKDQXIQY-QBHOUYDASA-N
XLogP5.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine?
The IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine (CID 173159360) is (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine.
What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine?
The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine is CCCC(CCC)S(=O)(=O)C(c1cc(F)cc(F)c1)[C@@H](N)CCNC1(c2cccc(CC)c2)CC1.
What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine?
The InChIKey is RUWCREUKDQXIQY-QBHOUYDASA-N. The full InChI is InChI=1S/C28H40F2N2O2S/c1-4-8-25(9-5-2)35(33,34)27(21-17-23(29)19-24(30)18-21)26(31)12-15-32-28(13-14-28)22-11-7-10-20(6-3)16-22/h7,10-11,16-19,25-27,32H,4-6,8-9,12-15,31H2,1-3H3/t26-,27?/m0/s1.
What are the key properties of (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine?
(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine has a molecular weight of 506.70 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine is sourced from PubChem (CID 173159360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).