3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C17H21ClN4O3S2 — CID 51118580

IUPAC3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CN(C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C17H21ClN4O3S2/c1-12-19-10-14(26-12)11-21(2)17(23)20-13-5-6-15(18)16(9-13)27(24,25)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,23)
InChIKeyKRYZQVQMDSSVHM-UHFFFAOYSA-N
MW428.97 g/mol
LogP3.55
Rot. Bonds5

About 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 51118580) has the molecular formula C17H21ClN4O3S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID51118580
Molecular FormulaC17H21ClN4O3S2
Molecular Weight428.97 g/mol
Exact Mass428.07
IUPAC Name3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CN(C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C17H21ClN4O3S2/c1-12-19-10-14(26-12)11-21(2)17(23)20-13-5-6-15(18)16(9-13)27(24,25)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,23)
InChIKeyKRYZQVQMDSSVHM-UHFFFAOYSA-N
XLogP3.55
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 55816994
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 4882272
2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 78769070
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 112802201
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56538260
N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N,2,5-trimethylthiophene-3-carboxamide
CID 43021766
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(methylsulfamoyl)furan-2-carboxamide
CID 55678464
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 16622271
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanylbenzamide
CID 112789663
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
2-[[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 16555054
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 51118580) is 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CN(C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is KRYZQVQMDSSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2/c1-12-19-10-14(26-12)11-21(2)17(23)20-13-5-6-15(18)16(9-13)27(24,25)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,23).
What are the key properties of 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 428.97 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 51118580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).