[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium

C26H31Cl2N4O3S+ — CID 140810590

IUPAC[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium
SMILESC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(CC(C)(C)[NH3+])cc2)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H30Cl2N4O3S/c1-17(22-6-5-7-23(27)24(22)28)30-25(33)31-19-10-14-21(15-11-19)36(34,35)32(4)20-12-8-18(9-13-20)16-26(2,3)29/h5-15,17H,16,29H2,1-4H3,(H2,30,31,33)/p+1/t17-/m0/s1
InChIKeyZIXSDXVWIVZEON-KRWDZBQOSA-O
MW550.53 g/mol
LogP5.26
Rot. Bonds8

About [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium

[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium (PubChem CID 140810590) has the molecular formula C26H31Cl2N4O3S+ and a molecular weight of 550.53 g/mol. Its IUPAC name is [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium.

Molecular Properties

Compound Name[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium
PubChem CID140810590
Molecular FormulaC26H31Cl2N4O3S+
Molecular Weight550.53 g/mol
Exact Mass549.15
IUPAC Name[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium
SMILESC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(CC(C)(C)[NH3+])cc2)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H30Cl2N4O3S/c1-17(22-6-5-7-23(27)24(22)28)30-25(33)31-19-10-14-21(15-11-19)36(34,35)32(4)20-12-8-18(9-13-20)16-26(2,3)29/h5-15,17H,16,29H2,1-4H3,(H2,30,31,33)/p+1/t17-/m0/s1
InChIKeyZIXSDXVWIVZEON-KRWDZBQOSA-O
XLogP5.26
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-3-[4-[methoxy(methyl)sulfamoyl]phenyl]urea
CID 55699083
1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
CID 130473632
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
N-[4-[(2,3-dichlorophenyl)-methylsulfamoyl]phenyl]acetamide
CID 100500965
1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 140810520
1-[1-(2,3-dichlorophenyl)ethyl]-3-[4-[(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)methylsulfonyl]phenyl]urea
CID 130447601
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetamide
CID 100788537
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[4-[(2-aminopyrimidin-4-yl)sulfamoyl]phenyl]-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 130447673
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100787598
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium?
The IUPAC name of [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium (CID 140810590) is [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium.
What is the SMILES notation for [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium?
The canonical SMILES for [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium is C[C@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(CC(C)(C)[NH3+])cc2)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium?
The InChIKey is ZIXSDXVWIVZEON-KRWDZBQOSA-O. The full InChI is InChI=1S/C26H30Cl2N4O3S/c1-17(22-6-5-7-23(27)24(22)28)30-25(33)31-19-10-14-21(15-11-19)36(34,35)32(4)20-12-8-18(9-13-20)16-26(2,3)29/h5-15,17H,16,29H2,1-4H3,(H2,30,31,33)/p+1/t17-/m0/s1.
What are the key properties of [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium?
[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium has a molecular weight of 550.53 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium is sourced from PubChem (CID 140810590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).