1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea

C18H23N5O5S — CID 174623314

IUPAC1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CN)cc1
InChIInChI=1S/C18H23N5O5S/c1-18(2,3)21-17(24)22-29(27,28)16-10-14(23(25)26)8-9-15(16)20-13-6-4-12(11-19)5-7-13/h4-10,20H,11,19H2,1-3H3,(H2,21,22,24)
InChIKeyYKPRLLFWNQUUGR-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea

1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea (PubChem CID 174623314) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
PubChem CID174623314
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CN)cc1
InChIInChI=1S/C18H23N5O5S/c1-18(2,3)21-17(24)22-29(27,28)16-10-14(23(25)26)8-9-15(16)20-13-6-4-12(11-19)5-7-13/h4-10,20H,11,19H2,1-3H3,(H2,21,22,24)
InChIKeyYKPRLLFWNQUUGR-UHFFFAOYSA-N
XLogP2.58
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 11662163
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444
N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
CID 4210037
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 19966682
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
CID 55828205
methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
CID 71815931
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea?
The IUPAC name of 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea (CID 174623314) is 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea.
What is the SMILES notation for 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea?
The canonical SMILES for 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CN)cc1.
What is the InChIKey of 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea?
The InChIKey is YKPRLLFWNQUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-18(2,3)21-17(24)22-29(27,28)16-10-14(23(25)26)8-9-15(16)20-13-6-4-12(11-19)5-7-13/h4-10,20H,11,19H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea?
1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea has a molecular weight of 421.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea is sourced from PubChem (CID 174623314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).