1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea

C18H22ClN3O4S — CID 36524634

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H22ClN3O4S/c1-26-16-5-7-17(8-6-16)27(24,25)22-12-11-21-18(23)20-10-9-14-3-2-4-15(19)13-14/h2-8,13,22H,9-12H2,1H3,(H2,20,21,23)
InChIKeyVXUVUJZCZJLTGB-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.17
Rot. Bonds9

About 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea

1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea (PubChem CID 36524634) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
PubChem CID36524634
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H22ClN3O4S/c1-26-16-5-7-17(8-6-16)27(24,25)22-12-11-21-18(23)20-10-9-14-3-2-4-15(19)13-14/h2-8,13,22H,9-12H2,1H3,(H2,20,21,23)
InChIKeyVXUVUJZCZJLTGB-UHFFFAOYSA-N
XLogP2.17
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 35309914
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 27646822
N-[2-(3-chlorophenyl)ethyl]-2-[(4-ethylphenyl)sulfonylamino]acetamide
CID 112995868
N-[2-(3-chlorophenyl)ethyl]-2-[(4-methoxy-2-methylphenyl)sulfonylamino]acetamide
CID 112995874
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 33000051
N-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192707
N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 25039968
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24538291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea (CID 36524634) is 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea is COc1ccc(S(=O)(=O)NCCNC(=O)NCCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The InChIKey is VXUVUJZCZJLTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-26-16-5-7-17(8-6-16)27(24,25)22-12-11-21-18(23)20-10-9-14-3-2-4-15(19)13-14/h2-8,13,22H,9-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea has a molecular weight of 411.91 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 36524634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).