(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one

C25H25ClN2O3S — CID 149198857

IUPAC(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one
SMILESC[C@H](C(=O)Cc1cc2c(cn1)CCCCN2S(=O)(=O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H25ClN2O3S/c1-18(19-8-3-2-4-9-19)25(29)16-22-15-24-20(17-27-22)10-5-6-13-28(24)32(30,31)23-12-7-11-21(26)14-23/h2-4,7-9,11-12,14-15,17-18H,5-6,10,13,16H2,1H3/t18-/m0/s1
InChIKeyXEHGABZYAPXXOW-SFHVURJKSA-N
MW469.01 g/mol
LogP5.18
Rot. Bonds6

About (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one

(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one (PubChem CID 149198857) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one
PubChem CID149198857
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one
SMILESC[C@H](C(=O)Cc1cc2c(cn1)CCCCN2S(=O)(=O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H25ClN2O3S/c1-18(19-8-3-2-4-9-19)25(29)16-22-15-24-20(17-27-22)10-5-6-13-28(24)32(30,31)23-12-7-11-21(26)14-23/h2-4,7-9,11-12,14-15,17-18H,5-6,10,13,16H2,1H3/t18-/m0/s1
InChIKeyXEHGABZYAPXXOW-SFHVURJKSA-N
XLogP5.18
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-amine
CID 62266376
(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one
CID 147288456
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid
CID 142866003
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 46560526
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 154770859
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
N-benzhydryl-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 71903436
7-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,6-naphthyridine
CID 134999699
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxypropyl)benzamide
CID 78800434
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 134057952

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one?
The IUPAC name of (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one (CID 149198857) is (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one.
What is the SMILES notation for (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one?
The canonical SMILES for (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one is C[C@H](C(=O)Cc1cc2c(cn1)CCCCN2S(=O)(=O)c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one?
The InChIKey is XEHGABZYAPXXOW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-18(19-8-3-2-4-9-19)25(29)16-22-15-24-20(17-27-22)10-5-6-13-28(24)32(30,31)23-12-7-11-21(26)14-23/h2-4,7-9,11-12,14-15,17-18H,5-6,10,13,16H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one?
(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one has a molecular weight of 469.01 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one is sourced from PubChem (CID 149198857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).