1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

C20H32N4O5S — CID 95144903

IUPAC1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NC[C@H]([C@H]1CCOC1)N1CCCC1
InChIInChI=1S/C20H32N4O5S/c1-23(2)30(26,27)16-6-7-19(28-3)17(12-16)22-20(25)21-13-18(15-8-11-29-14-15)24-9-4-5-10-24/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3,(H2,21,22,25)/t15-,18+/m0/s1
InChIKeyWOFYIPXBAQBZOD-MAUKXSAKSA-N
MW440.57 g/mol
LogP1.57
Rot. Bonds8

About 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (PubChem CID 95144903) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
PubChem CID95144903
Molecular FormulaC20H32N4O5S
Molecular Weight440.57 g/mol
Exact Mass440.21
IUPAC Name1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NC[C@H]([C@H]1CCOC1)N1CCCC1
InChIInChI=1S/C20H32N4O5S/c1-23(2)30(26,27)16-6-7-19(28-3)17(12-16)22-20(25)21-13-18(15-8-11-29-14-15)24-9-4-5-10-24/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3,(H2,21,22,25)/t15-,18+/m0/s1
InChIKeyWOFYIPXBAQBZOD-MAUKXSAKSA-N
XLogP1.57
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 94031834
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 95145881
1-(2-chlorophenyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
CID 55696727
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
CID 55590371
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methylpropanamide
CID 8838745
1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049754
4-chloro-3-(dimethylsulfamoyl)-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]benzamide
CID 55642370
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55883697
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
CID 3963997
(2R)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methylpentanamide
CID 8838802
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (CID 95144903) is 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NC[C@H]([C@H]1CCOC1)N1CCCC1.
What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is WOFYIPXBAQBZOD-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-23(2)30(26,27)16-6-7-19(28-3)17(12-16)22-20(25)21-13-18(15-8-11-29-14-15)24-9-4-5-10-24/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3,(H2,21,22,25)/t15-,18+/m0/s1.
What are the key properties of 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 440.57 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 95144903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).