1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea

C20H19Cl2N5O3S — CID 140810548

IUPAC1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1ccc(N)cn1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H19Cl2N5O3S/c1-13(16-8-5-9-17(21)19(16)22)25-20(28)27(18-11-10-14(23)12-24-18)26-31(29,30)15-6-3-2-4-7-15/h2-13,26H,23H2,1H3,(H,25,28)/t13-/m0/s1
InChIKeyBKTYASJKBSKODT-ZDUSSCGKSA-N
MW480.38 g/mol
LogP4.14
Rot. Bonds6

About 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea

1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea (PubChem CID 140810548) has the molecular formula C20H19Cl2N5O3S and a molecular weight of 480.38 g/mol. Its IUPAC name is 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
PubChem CID140810548
Molecular FormulaC20H19Cl2N5O3S
Molecular Weight480.38 g/mol
Exact Mass479.06
IUPAC Name1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1ccc(N)cn1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H19Cl2N5O3S/c1-13(16-8-5-9-17(21)19(16)22)25-20(28)27(18-11-10-14(23)12-24-18)26-31(29,30)15-6-3-2-4-7-15/h2-13,26H,23H2,1H3,(H,25,28)/t13-/m0/s1
InChIKeyBKTYASJKBSKODT-ZDUSSCGKSA-N
XLogP4.14
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 140810520
1-[4-[(2-aminopyrimidin-4-yl)sulfamoyl]phenyl]-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 130447673
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
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
2-[1-(2,3-dichlorophenyl)ethylamino]propanoic acid
CID 103914711
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
3-amino-N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 61106720
3-[1-(2,3-dichlorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 103780154
4-(benzenesulfonylmethyl)-N-[1-(2-chlorophenyl)ethyl]benzamide
CID 55758138
5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86968037

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The IUPAC name of 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea (CID 140810548) is 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea.
What is the SMILES notation for 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The canonical SMILES for 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea is C[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1ccc(N)cn1)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The InChIKey is BKTYASJKBSKODT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3S/c1-13(16-8-5-9-17(21)19(16)22)25-20(28)27(18-11-10-14(23)12-24-18)26-31(29,30)15-6-3-2-4-7-15/h2-13,26H,23H2,1H3,(H,25,28)/t13-/m0/s1.
What are the key properties of 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea has a molecular weight of 480.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea is sourced from PubChem (CID 140810548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).