3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide

C21H27N3O3S2 — CID 52521499

IUPAC3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
SMILESC[C@H]1CCN(C(=O)CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c2ccccc2S1
InChIInChI=1S/C21H27N3O3S2/c1-15-11-12-24(19-9-4-5-10-20(19)28-15)21(25)14-23(3)16(2)17-7-6-8-18(13-17)29(22,26)27/h4-10,13,15-16H,11-12,14H2,1-3H3,(H2,22,26,27)/t15-,16-/m0/s1
InChIKeyLWBZHKTXONWFFY-HOTGVXAUSA-N
MW433.60 g/mol
LogP3.24
Rot. Bonds5

About 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide

3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide (PubChem CID 52521499) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
PubChem CID52521499
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
SMILESC[C@H]1CCN(C(=O)CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c2ccccc2S1
InChIInChI=1S/C21H27N3O3S2/c1-15-11-12-24(19-9-4-5-10-20(19)28-15)21(25)14-23(3)16(2)17-7-6-8-18(13-17)29(22,26)27/h4-10,13,15-16H,11-12,14H2,1-3H3,(H2,22,26,27)/t15-,16-/m0/s1
InChIKeyLWBZHKTXONWFFY-HOTGVXAUSA-N
XLogP3.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide (CID 52521499) is 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide is C[C@H]1CCN(C(=O)CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c2ccccc2S1.
What is the InChIKey of 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
The InChIKey is LWBZHKTXONWFFY-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-15-11-12-24(19-9-4-5-10-20(19)28-15)21(25)14-23(3)16(2)17-7-6-8-18(13-17)29(22,26)27/h4-10,13,15-16H,11-12,14H2,1-3H3,(H2,22,26,27)/t15-,16-/m0/s1.
What are the key properties of 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide has a molecular weight of 433.60 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 52521499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).