tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate

C21H28N2O4S — CID 19757882

IUPACtert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-17-11-13-19(14-12-17)28(25,26)23(18-9-6-5-7-10-18)16-8-15-22-20(24)27-21(2,3)4/h5-7,9-14H,8,15-16H2,1-4H3,(H,22,24)
InChIKeyDTTCFTJNXMFIAG-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate

tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate (PubChem CID 19757882) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
PubChem CID19757882
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nametert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-17-11-13-19(14-12-17)28(25,26)23(18-9-6-5-7-10-18)16-8-15-22-20(24)27-21(2,3)4/h5-7,9-14H,8,15-16H2,1-4H3,(H,22,24)
InChIKeyDTTCFTJNXMFIAG-UHFFFAOYSA-N
XLogP4.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757897
N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 119408323
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119433473
N-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate
CID 42703056
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
2-(N-(4-methylphenyl)sulfonylanilino)-N-(2-methylpropyl)acetamide
CID 51142121
N-(2-bromoprop-2-enyl)-4-methyl-N-phenylbenzenesulfonamide
CID 102104553
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508722
N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42705241
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate (CID 19757882) is tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate is Cc1ccc(S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
The InChIKey is DTTCFTJNXMFIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-17-11-13-19(14-12-17)28(25,26)23(18-9-6-5-7-10-18)16-8-15-22-20(24)27-21(2,3)4/h5-7,9-14H,8,15-16H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate has a molecular weight of 404.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate is sourced from PubChem (CID 19757882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).