1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea

C19H30N4O4S — CID 143836411

IUPAC1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea
SMILESC=CCN(C(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CCCCC(N(C)O)C1
InChIInChI=1S/C19H30N4O4S/c1-3-12-23(17-7-5-4-6-16(13-17)22(2)25)19(24)21-14-15-8-10-18(11-9-15)28(20,26)27/h3,8-11,16-17,25H,1,4-7,12-14H2,2H3,(H,21,24)(H2,20,26,27)
InChIKeyWILOZPAUHXZJOZ-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.05
Rot. Bonds7

About 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea

1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea (PubChem CID 143836411) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea
PubChem CID143836411
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea
SMILESC=CCN(C(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CCCCC(N(C)O)C1
InChIInChI=1S/C19H30N4O4S/c1-3-12-23(17-7-5-4-6-16(13-17)22(2)25)19(24)21-14-15-8-10-18(11-9-15)28(20,26)27/h3,8-11,16-17,25H,1,4-7,12-14H2,2H3,(H,21,24)(H2,20,26,27)
InChIKeyWILOZPAUHXZJOZ-UHFFFAOYSA-N
XLogP2.05
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-sulfamoylphenyl)methyl]cycloheptanecarboxamide
CID 10470657
2-(2-methylpiperidin-1-yl)-2-oxo-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 108520273
2-(4-methylcyclohexylidene)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 75364867
2-amino-N-[(4-sulfamoylphenyl)methyl]cyclopentane-1-carboxamide
CID 64818110
(2S)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 22691434
3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 2431253
1-cyclohexyl-1-methyl-3-(4-sulfamoylphenyl)urea
CID 27869234
N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263305
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475
4-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-2-carboxamide
CID 114422610
3-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-2-carboxamide
CID 62339447
N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide
CID 129488517

Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea (CID 143836411) is 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea is C=CCN(C(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CCCCC(N(C)O)C1.
What is the InChIKey of 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea?
The InChIKey is WILOZPAUHXZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-3-12-23(17-7-5-4-6-16(13-17)22(2)25)19(24)21-14-15-8-10-18(11-9-15)28(20,26)27/h3,8-11,16-17,25H,1,4-7,12-14H2,2H3,(H,21,24)(H2,20,26,27).
What are the key properties of 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea?
1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea has a molecular weight of 410.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 143836411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).