2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide

C30H39FN4O4S — CID 142042673

IUPAC2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
SMILESC=C/C(F)=C(\C=C/C)S(=O)(=O)NCCCCC(N)C(=O)NC1CCc2cc(OC)ccc2C1Cc1cccnc1
InChIInChI=1S/C30H39FN4O4S/c1-4-9-29(26(31)5-2)40(37,38)34-17-7-6-11-27(32)30(36)35-28-15-12-22-19-23(39-3)13-14-24(22)25(28)18-21-10-8-16-33-20-21/h4-5,8-10,13-14,16,19-20,25,27-28,34H,2,6-7,11-12,15,17-18,32H2,1,3H3,(H,35,36)/b9-4-,29-26-
InChIKeyJRVGKGHSTLBHET-NWKXMXCMSA-N
MW570.73 g/mol
LogP4.21
Rot. Bonds14

About 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide

2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide (PubChem CID 142042673) has the molecular formula C30H39FN4O4S and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide.

Molecular Properties

Compound Name2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
PubChem CID142042673
Molecular FormulaC30H39FN4O4S
Molecular Weight570.73 g/mol
Exact Mass570.27
IUPAC Name2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
SMILESC=C/C(F)=C(\C=C/C)S(=O)(=O)NCCCCC(N)C(=O)NC1CCc2cc(OC)ccc2C1Cc1cccnc1
InChIInChI=1S/C30H39FN4O4S/c1-4-9-29(26(31)5-2)40(37,38)34-17-7-6-11-27(32)30(36)35-28-15-12-22-19-23(39-3)13-14-24(22)25(28)18-21-10-8-16-33-20-21/h4-5,8-10,13-14,16,19-20,25,27-28,34H,2,6-7,11-12,15,17-18,32H2,1,3H3,(H,35,36)/b9-4-,29-26-
InChIKeyJRVGKGHSTLBHET-NWKXMXCMSA-N
XLogP4.21
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide with MolForge

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Related Compounds

2-Fluoro-N-{4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 11757324
N-[6-(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-hexyl]-benzenesulfonamide
CID 44344283
4-[(2-Fluoro-benzenesulfonylamino)-methyl]-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344312
4-(Benzenesulfonylamino-methyl)-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344356
N-{4-[(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 44344497
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]pyridine-3-sulfonamide
CID 44345955
2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide
CID 166626759
2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide
CID 166629302
(1R,2S,4R)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280325
(1S,2R,4S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168284613
2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
CID 9831209
2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
CID 9917211

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The IUPAC name of 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide (CID 142042673) is 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide.
What is the SMILES notation for 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The canonical SMILES for 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide is C=C/C(F)=C(\C=C/C)S(=O)(=O)NCCCCC(N)C(=O)NC1CCc2cc(OC)ccc2C1Cc1cccnc1.
What is the InChIKey of 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The InChIKey is JRVGKGHSTLBHET-NWKXMXCMSA-N. The full InChI is InChI=1S/C30H39FN4O4S/c1-4-9-29(26(31)5-2)40(37,38)34-17-7-6-11-27(32)30(36)35-28-15-12-22-19-23(39-3)13-14-24(22)25(28)18-21-10-8-16-33-20-21/h4-5,8-10,13-14,16,19-20,25,27-28,34H,2,6-7,11-12,15,17-18,32H2,1,3H3,(H,35,36)/b9-4-,29-26-.
What are the key properties of 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide has a molecular weight of 570.73 g/mol, XLogP of 4.21, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide is sourced from PubChem (CID 142042673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).