N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide

C21H26N6O3S — CID 159689059

IUPACN-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1NCC(=O)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H26N6O3S/c1-22-31(29,30)19-7-3-2-6-18(19)24-12-16(28)11-15-5-4-10-27(13-15)21-17-8-9-23-20(17)25-14-26-21/h2-3,6-9,14-15,22,24H,4-5,10-13H2,1H3,(H,23,25,26)/t15-/m0/s1
InChIKeyMWEFCFUOMILNNR-HNNXBMFYSA-N
MW442.55 g/mol
LogP2.15
Rot. Bonds8

About N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide

N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide (PubChem CID 159689059) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
PubChem CID159689059
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1NCC(=O)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H26N6O3S/c1-22-31(29,30)19-7-3-2-6-18(19)24-12-16(28)11-15-5-4-10-27(13-15)21-17-8-9-23-20(17)25-14-26-21/h2-3,6-9,14-15,22,24H,4-5,10-13H2,1H3,(H,23,25,26)/t15-/m0/s1
InChIKeyMWEFCFUOMILNNR-HNNXBMFYSA-N
XLogP2.15
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide with MolForge

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Related Compounds

1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
CID 157444096
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160507503
1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158316127
1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162266423
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
CID 158638880
1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162027678
2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564702
2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51000928

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide (CID 159689059) is N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccccc1NCC(=O)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide?
The InChIKey is MWEFCFUOMILNNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-22-31(29,30)19-7-3-2-6-18(19)24-12-16(28)11-15-5-4-10-27(13-15)21-17-8-9-23-20(17)25-14-26-21/h2-3,6-9,14-15,22,24H,4-5,10-13H2,1H3,(H,23,25,26)/t15-/m0/s1.
What are the key properties of N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide?
N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide has a molecular weight of 442.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide is sourced from PubChem (CID 159689059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).