N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide

C21H28N4O6S2 — CID 167824701

IUPACN-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNc2ccc(S(N)(=O)=O)cc2S(=O)(=O)N[C@H]2CCO[C@H](C)C2)c1
InChIInChI=1S/C21H28N4O6S2/c1-14-10-18(8-9-31-14)25-33(29,30)21-12-19(32(22,27)28)6-7-20(21)23-13-16-4-3-5-17(11-16)24-15(2)26/h3-7,11-12,14,18,23,25H,8-10,13H2,1-2H3,(H,24,26)(H2,22,27,28)/t14-,18+/m1/s1
InChIKeyXAEMVHKGZXCCOV-KDOFPFPSSA-N
MW496.61 g/mol
LogP1.75
Rot. Bonds8

About N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide

N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide (PubChem CID 167824701) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide
PubChem CID167824701
Molecular FormulaC21H28N4O6S2
Molecular Weight496.61 g/mol
Exact Mass496.15
IUPAC NameN-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNc2ccc(S(N)(=O)=O)cc2S(=O)(=O)N[C@H]2CCO[C@H](C)C2)c1
InChIInChI=1S/C21H28N4O6S2/c1-14-10-18(8-9-31-14)25-33(29,30)21-12-19(32(22,27)28)6-7-20(21)23-13-16-4-3-5-17(11-16)24-15(2)26/h3-7,11-12,14,18,23,25H,8-10,13H2,1-2H3,(H,24,26)(H2,22,27,28)/t14-,18+/m1/s1
InChIKeyXAEMVHKGZXCCOV-KDOFPFPSSA-N
XLogP1.75
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093864
2-fluoro-5-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093867
4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093875
5-(aminomethyl)-2,3-dimethyl-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093981
1-(3-aminophenyl)-3-(2-methyloxan-4-yl)urea
CID 114108461
3-methyl-N-(3-sulfamoylphenyl)oxolane-2-carboxamide
CID 81424664
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
CID 104654796
3-[[(2-methyloxolan-3-yl)amino]methyl]benzenesulfonamide
CID 82727555
5-(ethylaminomethyl)-2-methyl-N-(2-methyloxan-4-yl)thiophene-3-sulfonamide
CID 106094017
2-methyl-4-(sulfamoylamino)oxane
CID 103887477
2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106002581
1-[(2R,4S)-2-methyloxan-4-yl]-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 97332499

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide (CID 167824701) is N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide is CC(=O)Nc1cccc(CNc2ccc(S(N)(=O)=O)cc2S(=O)(=O)N[C@H]2CCO[C@H](C)C2)c1.
What is the InChIKey of N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide?
The InChIKey is XAEMVHKGZXCCOV-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-14-10-18(8-9-31-14)25-33(29,30)21-12-19(32(22,27)28)6-7-20(21)23-13-16-4-3-5-17(11-16)24-15(2)26/h3-7,11-12,14,18,23,25H,8-10,13H2,1-2H3,(H,24,26)(H2,22,27,28)/t14-,18+/m1/s1.
What are the key properties of N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide?
N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(2R,4S)-2-methyloxan-4-yl]sulfamoyl]-4-sulfamoylanilino]methyl]phenyl]acetamide is sourced from PubChem (CID 167824701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).