3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide

C21H27N3O4S — CID 39965056

IUPAC3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(N[C@@H](C)C(=O)N3CCOCC3)c2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-15-7-8-20(13-16(15)2)29(26,27)23-19-6-4-5-18(14-19)22-17(3)21(25)24-9-11-28-12-10-24/h4-8,13-14,17,22-23H,9-12H2,1-3H3/t17-/m0/s1
InChIKeyNKWQXPZIEXBSTK-KRWDZBQOSA-N
MW417.53 g/mol
LogP2.76
Rot. Bonds6

About 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide

3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 39965056) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID39965056
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(N[C@@H](C)C(=O)N3CCOCC3)c2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-15-7-8-20(13-16(15)2)29(26,27)23-19-6-4-5-18(14-19)22-17(3)21(25)24-9-11-28-12-10-24/h4-8,13-14,17,22-23H,9-12H2,1-3H3/t17-/m0/s1
InChIKeyNKWQXPZIEXBSTK-KRWDZBQOSA-N
XLogP2.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677166
N-[3-[[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]sulfonylamino]phenyl]acetamide
CID 6491912
2-[3-(dimethylamino)-4-methylanilino]-1-morpholin-4-ylpropan-1-one
CID 115378152
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
3,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 110712399
N-[4-[[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]methanesulfonamide
CID 31268214
4-chloro-N-(3-chloro-4-methylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 27258307
3,4-dimethyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 24980433
4-methoxy-3-methyl-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362395
2,5-dimethyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 30684576
N-[3-[(3,4-dimethylphenyl)sulfonylamino]phenyl]propanamide
CID 35538189
N-[2,6-di(propan-2-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696937

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide (CID 39965056) is 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(N[C@@H](C)C(=O)N3CCOCC3)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is NKWQXPZIEXBSTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15-7-8-20(13-16(15)2)29(26,27)23-19-6-4-5-18(14-19)22-17(3)21(25)24-9-11-28-12-10-24/h4-8,13-14,17,22-23H,9-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide?
3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 39965056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).