N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C23H23Cl2N3O5S2 — CID 11951752

IUPACN-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C23H23Cl2N3O5S2/c1-14(27-23(30)20-10-15-4-2-3-5-19(15)34-20)22(29)26-12-17-13-28(8-9-33-17)35(31,32)21-7-6-16(24)11-18(21)25/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,26,29)(H,27,30)/t14-,17?/m0/s1
InChIKeyVAPLBRHWOFSLRU-MBIQTGHCSA-N
MW556.49 g/mol
LogP3.53
Rot. Bonds7

About N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11951752) has the molecular formula C23H23Cl2N3O5S2 and a molecular weight of 556.49 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID11951752
Molecular FormulaC23H23Cl2N3O5S2
Molecular Weight556.49 g/mol
Exact Mass555.05
IUPAC NameN-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C23H23Cl2N3O5S2/c1-14(27-23(30)20-10-15-4-2-3-5-19(15)34-20)22(29)26-12-17-13-28(8-9-33-17)35(31,32)21-7-6-16(24)11-18(21)25/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,26,29)(H,27,30)/t14-,17?/m0/s1
InChIKeyVAPLBRHWOFSLRU-MBIQTGHCSA-N
XLogP3.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479
N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 11950863
(2S)-2-amino-N-[[4-(4-chloro-2-ethylphenyl)sulfonylmorpholin-2-yl]methyl]-4-methylpentanamide
CID 143304614
(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide
CID 11951925
N-[(2S)-1-[[3-[(2,4-dichlorophenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008210
N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
CID 87763100
2-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072108
N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008255
N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008230
N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008256
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 11951752) is N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCO1.
What is the InChIKey of N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is VAPLBRHWOFSLRU-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5S2/c1-14(27-23(30)20-10-15-4-2-3-5-19(15)34-20)22(29)26-12-17-13-28(8-9-33-17)35(31,32)21-7-6-16(24)11-18(21)25/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,26,29)(H,27,30)/t14-,17?/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 556.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11951752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).