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

C22H29N3O3S2 — CID 43016017

IUPACN,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NCC(=O)N2CCC(C)Sc3ccccc32)c1C
InChIInChI=1S/C22H29N3O3S2/c1-15-12-18(30(27,28)24(4)5)13-19(17(15)3)23-14-22(26)25-11-10-16(2)29-21-9-7-6-8-20(21)25/h6-9,12-13,16,23H,10-11,14H2,1-5H3
InChIKeyRQMFDFMOVQNECA-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.88
Rot. Bonds5

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

N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide (PubChem CID 43016017) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide
PubChem CID43016017
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC NameN,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NCC(=O)N2CCC(C)Sc3ccccc32)c1C
InChIInChI=1S/C22H29N3O3S2/c1-15-12-18(30(27,28)24(4)5)13-19(17(15)3)23-14-22(26)25-11-10-16(2)29-21-9-7-6-8-20(21)25/h6-9,12-13,16,23H,10-11,14H2,1-5H3
InChIKeyRQMFDFMOVQNECA-UHFFFAOYSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 33164881
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41038476
2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
CID 31920606
3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
CID 52521499
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9287773
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone
CID 47026100
2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 18272818
N-(3,4-dimethylphenyl)-2-[5-(dimethylsulfamoyl)-2,3-dimethylanilino]acetamide
CID 38255563
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265

Frequently Asked Questions

What is the IUPAC name of N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide?
The IUPAC name of N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide (CID 43016017) is N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide.
What is the SMILES notation for N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide?
The canonical SMILES for N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)cc(NCC(=O)N2CCC(C)Sc3ccccc32)c1C.
What is the InChIKey of N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide?
The InChIKey is RQMFDFMOVQNECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-15-12-18(30(27,28)24(4)5)13-19(17(15)3)23-14-22(26)25-11-10-16(2)29-21-9-7-6-8-20(21)25/h6-9,12-13,16,23H,10-11,14H2,1-5H3.
What are the key properties of N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide?
N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide has a molecular weight of 447.63 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide is sourced from PubChem (CID 43016017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).