1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea

C22H31N3O5S — CID 145372821

IUPAC1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea
SMILESCOc1cc(S(=O)(=O)CC(C)(C)CN)ccc1NC(=O)NC(C)c1ccccc1OC
InChIInChI=1S/C22H31N3O5S/c1-15(17-8-6-7-9-19(17)29-4)24-21(26)25-18-11-10-16(12-20(18)30-5)31(27,28)14-22(2,3)13-23/h6-12,15H,13-14,23H2,1-5H3,(H2,24,25,26)
InChIKeyWHXXENSCIVRTQA-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.35
Rot. Bonds9

About 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea

1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea (PubChem CID 145372821) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea
PubChem CID145372821
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea
SMILESCOc1cc(S(=O)(=O)CC(C)(C)CN)ccc1NC(=O)NC(C)c1ccccc1OC
InChIInChI=1S/C22H31N3O5S/c1-15(17-8-6-7-9-19(17)29-4)24-21(26)25-18-11-10-16(12-20(18)30-5)31(27,28)14-22(2,3)13-23/h6-12,15H,13-14,23H2,1-5H3,(H2,24,25,26)
InChIKeyWHXXENSCIVRTQA-UHFFFAOYSA-N
XLogP3.35
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
1-[1-(2-bromophenyl)ethyl]-3-(4-fluoro-2-methoxyphenyl)urea
CID 55697289
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
2-amino-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 60718632
2-bromo-N-[(1R)-1-(2-methoxyphenyl)ethyl]propanamide
CID 107905549
2-amino-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 81387938
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-5-methylsulfonylanilino)acetamide
CID 31266867
2-(aminomethyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pentanamide
CID 81387473
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
2-(aminomethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 81387150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea (CID 145372821) is 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea is COc1cc(S(=O)(=O)CC(C)(C)CN)ccc1NC(=O)NC(C)c1ccccc1OC.
What is the InChIKey of 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea?
The InChIKey is WHXXENSCIVRTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-15(17-8-6-7-9-19(17)29-4)24-21(26)25-18-11-10-16(12-20(18)30-5)31(27,28)14-22(2,3)13-23/h6-12,15H,13-14,23H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea?
1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea has a molecular weight of 449.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 145372821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).