1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea

C25H28Cl2N4O3S — CID 140810520

IUPAC1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1ccc(CC(C)(C)N)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C25H28Cl2N4O3S/c1-17(21-10-7-11-22(26)23(21)27)29-24(32)31(30-35(33,34)20-8-5-4-6-9-20)19-14-12-18(13-15-19)16-25(2,3)28/h4-15,17,30H,16,28H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyZUENUYSUOOBMTL-KRWDZBQOSA-N
MW535.50 g/mol
LogP5.44
Rot. Bonds8

About 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea

1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea (PubChem CID 140810520) has the molecular formula C25H28Cl2N4O3S and a molecular weight of 535.50 g/mol. Its IUPAC name is 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
PubChem CID140810520
Molecular FormulaC25H28Cl2N4O3S
Molecular Weight535.50 g/mol
Exact Mass534.13
IUPAC Name1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1ccc(CC(C)(C)N)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C25H28Cl2N4O3S/c1-17(21-10-7-11-22(26)23(21)27)29-24(32)31(30-35(33,34)20-8-5-4-6-9-20)19-14-12-18(13-15-19)16-25(2,3)28/h4-15,17,30H,16,28H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyZUENUYSUOOBMTL-KRWDZBQOSA-N
XLogP5.44
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 140810584
1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 140810548
[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium
CID 140810590
4-(benzenesulfonylmethyl)-N-[1-(2-chlorophenyl)ethyl]benzamide
CID 55758138
1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
CID 159904542
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
2-methyl-1-phenylpropan-2-amine;sulfuric acid
CID 174984746
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 100772312

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The IUPAC name of 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea (CID 140810520) is 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The canonical SMILES for 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea is C[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1ccc(CC(C)(C)N)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The InChIKey is ZUENUYSUOOBMTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3S/c1-17(21-10-7-11-22(26)23(21)27)29-24(32)31(30-35(33,34)20-8-5-4-6-9-20)19-14-12-18(13-15-19)16-25(2,3)28/h4-15,17,30H,16,28H2,1-3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea has a molecular weight of 535.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea is sourced from PubChem (CID 140810520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).