(3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide

C28H35ClF3N3O4S — CID 11520012

IUPAC(3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
SMILESCc1cc(S(=O)(=O)N[C@@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCCC4)ccc32)C(F)(F)F)c(C)cc1Cl
InChIInChI=1S/C28H35ClF3N3O4S/c1-18-14-25(19(2)13-22(18)29)40(37,38)34-26(28(30,31)32)16-27(36)33-23-9-12-39-24-15-20(7-8-21(23)24)17-35-10-5-3-4-6-11-35/h7-8,13-15,23,26,34H,3-6,9-12,16-17H2,1-2H3,(H,33,36)/t23-,26+/m1/s1
InChIKeyJYTKAIYDUSWNGR-BVAGGSTKSA-N
MW602.12 g/mol
LogP5.57
Rot. Bonds8

About (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide

(3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide (PubChem CID 11520012) has the molecular formula C28H35ClF3N3O4S and a molecular weight of 602.12 g/mol. Its IUPAC name is (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name(3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
PubChem CID11520012
Molecular FormulaC28H35ClF3N3O4S
Molecular Weight602.12 g/mol
Exact Mass601.20
IUPAC Name(3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
SMILESCc1cc(S(=O)(=O)N[C@@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCCC4)ccc32)C(F)(F)F)c(C)cc1Cl
InChIInChI=1S/C28H35ClF3N3O4S/c1-18-14-25(19(2)13-22(18)29)40(37,38)34-26(28(30,31)32)16-27(36)33-23-9-12-39-24-15-20(7-8-21(23)24)17-35-10-5-3-4-6-11-35/h7-8,13-15,23,26,34H,3-6,9-12,16-17H2,1-2H3,(H,33,36)/t23-,26+/m1/s1
InChIKeyJYTKAIYDUSWNGR-BVAGGSTKSA-N
XLogP5.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.12
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?
The IUPAC name of (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide (CID 11520012) is (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide.
What is the SMILES notation for (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?
The canonical SMILES for (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide is Cc1cc(S(=O)(=O)N[C@@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCCC4)ccc32)C(F)(F)F)c(C)cc1Cl.
What is the InChIKey of (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?
The InChIKey is JYTKAIYDUSWNGR-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H35ClF3N3O4S/c1-18-14-25(19(2)13-22(18)29)40(37,38)34-26(28(30,31)32)16-27(36)33-23-9-12-39-24-15-20(7-8-21(23)24)17-35-10-5-3-4-6-11-35/h7-8,13-15,23,26,34H,3-6,9-12,16-17H2,1-2H3,(H,33,36)/t23-,26+/m1/s1.
What are the key properties of (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?
(3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide has a molecular weight of 602.12 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4R)-7-(azepan-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 11520012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).