butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate

C26H29N3O5S — CID 90274382

IUPACbutyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(C)c(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C26H29N3O5S/c1-4-5-16-34-26(31)28-21-9-8-19(3)24(17-21)29-25(30)27-20-10-14-23(15-11-20)35(32,33)22-12-6-18(2)7-13-22/h6-15,17H,4-5,16H2,1-3H3,(H,28,31)(H2,27,29,30)
InChIKeyIQHPMQAUYRBIJD-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.13
Rot. Bonds8

About butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate

butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate (PubChem CID 90274382) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate
PubChem CID90274382
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Namebutyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(C)c(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C26H29N3O5S/c1-4-5-16-34-26(31)28-21-9-8-19(3)24(17-21)29-25(30)27-20-10-14-23(15-11-20)35(32,33)22-12-6-18(2)7-13-22/h6-15,17H,4-5,16H2,1-3H3,(H,28,31)(H2,27,29,30)
InChIKeyIQHPMQAUYRBIJD-UHFFFAOYSA-N
XLogP6.13
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]carbamate
CID 2247161
methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate
CID 90274394
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
[4-[4-[(4-methylphenyl)carbamoyloxy]phenyl]sulfonylphenyl] N-(4-methylphenyl)carbamate
CID 5112420
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155714852
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate?
The IUPAC name of butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate (CID 90274382) is butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate is CCCCOC(=O)Nc1ccc(C)c(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate?
The InChIKey is IQHPMQAUYRBIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-5-16-34-26(31)28-21-9-8-19(3)24(17-21)29-25(30)27-20-10-14-23(15-11-20)35(32,33)22-12-6-18(2)7-13-22/h6-15,17H,4-5,16H2,1-3H3,(H,28,31)(H2,27,29,30).
What are the key properties of butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate?
butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate has a molecular weight of 495.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 90274382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).