1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea

C23H25ClN4O3S — CID 130473632

IUPAC1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
SMILESCc1cccc([C@H](C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CN)cc3)cc2)c1Cl
InChIInChI=1S/C23H25ClN4O3S/c1-15-4-3-5-21(22(15)24)16(2)26-23(29)27-18-10-12-20(13-11-18)32(30,31)28-19-8-6-17(14-25)7-9-19/h3-13,16,28H,14,25H2,1-2H3,(H2,26,27,29)/t16-/m0/s1
InChIKeyHOGAGNGPBWKRCE-INIZCTEOSA-N
MW473.00 g/mol
LogP4.79
Rot. Bonds7

About 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea

1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea (PubChem CID 130473632) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
PubChem CID130473632
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
SMILESCc1cccc([C@H](C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CN)cc3)cc2)c1Cl
InChIInChI=1S/C23H25ClN4O3S/c1-15-4-3-5-21(22(15)24)16(2)26-23(29)27-18-10-12-20(13-11-18)32(30,31)28-19-8-6-17(14-25)7-9-19/h3-13,16,28H,14,25H2,1-2H3,(H2,26,27,29)/t16-/m0/s1
InChIKeyHOGAGNGPBWKRCE-INIZCTEOSA-N
XLogP4.79
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea with MolForge

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Related Compounds

methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea
CID 145372846
1-[4-[(2-aminopyrimidin-4-yl)sulfamoyl]phenyl]-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 130447673
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
[1-[4-[[4-[[(1S)-1-(2,3-dichlorophenyl)ethyl]carbamoylamino]phenyl]sulfonyl-methylamino]phenyl]-2-methylpropan-2-yl]azanium
CID 140810590
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 25407041
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)urea
CID 4830051

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea?
The IUPAC name of 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea (CID 130473632) is 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea is Cc1cccc([C@H](C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CN)cc3)cc2)c1Cl.
What is the InChIKey of 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea?
The InChIKey is HOGAGNGPBWKRCE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-15-4-3-5-21(22(15)24)16(2)26-23(29)27-18-10-12-20(13-11-18)32(30,31)28-19-8-6-17(14-25)7-9-19/h3-13,16,28H,14,25H2,1-2H3,(H2,26,27,29)/t16-/m0/s1.
What are the key properties of 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea?
1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea has a molecular weight of 473.00 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea is sourced from PubChem (CID 130473632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).