(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C18H18ClNO3S2 — CID 51855686

IUPAC(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c2ccccc2S1
InChIInChI=1S/C18H18ClNO3S2/c1-12-9-10-20(15-5-3-4-6-16(15)24-12)18(21)13-7-8-14(19)17(11-13)25(2,22)23/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyJZGGIAWKWCAMIO-LBPRGKRZSA-N
MW395.93 g/mol
LogP4.27
Rot. Bonds2

About (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 51855686) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID51855686
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c2ccccc2S1
InChIInChI=1S/C18H18ClNO3S2/c1-12-9-10-20(15-5-3-4-6-16(15)24-12)18(21)13-7-8-14(19)17(11-13)25(2,22)23/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyJZGGIAWKWCAMIO-LBPRGKRZSA-N
XLogP4.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone with MolForge

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Related Compounds

2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
CID 31920606
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 24541524
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669
2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
CID 42940566
1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 46683485
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
CID 24541520
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46653494
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 51855686) is (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is C[C@H]1CCN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c2ccccc2S1.
What is the InChIKey of (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is JZGGIAWKWCAMIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-12-9-10-20(15-5-3-4-6-16(15)24-12)18(21)13-7-8-14(19)17(11-13)25(2,22)23/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 395.93 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 51855686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).