1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea

C22H29ClN4O4S — CID 146097564

IUPAC1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCC(CNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)Oc1ccccc1Cl
InChIInChI=1S/C22H29ClN4O4S/c1-17(31-21-10-4-3-9-20(21)23)16-24-22(28)25-18-7-5-8-19(15-18)32(29,30)27-12-6-11-26(2)13-14-27/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H2,24,25,28)
InChIKeyAKRWYWTXKAQJDX-UHFFFAOYSA-N
MW481.02 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea

1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (PubChem CID 146097564) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
PubChem CID146097564
Molecular FormulaC22H29ClN4O4S
Molecular Weight481.02 g/mol
Exact Mass480.16
IUPAC Name1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCC(CNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)Oc1ccccc1Cl
InChIInChI=1S/C22H29ClN4O4S/c1-17(31-21-10-4-3-9-20(21)23)16-24-22(28)25-18-7-5-8-19(15-18)32(29,30)27-12-6-11-26(2)13-14-27/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H2,24,25,28)
InChIKeyAKRWYWTXKAQJDX-UHFFFAOYSA-N
XLogP3.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea with MolForge

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Related Compounds

1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146123845
1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146146967
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 42426694
2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 4932050
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
N-(3-piperidin-1-ylsulfonylphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 7926190
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146123982
2-[(2-methoxyphenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786767
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The IUPAC name of 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (CID 146097564) is 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is CC(CNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)Oc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The InChIKey is AKRWYWTXKAQJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4S/c1-17(31-21-10-4-3-9-20(21)23)16-24-22(28)25-18-7-5-8-19(15-18)32(29,30)27-12-6-11-26(2)13-14-27/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea has a molecular weight of 481.02 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is sourced from PubChem (CID 146097564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).