tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate

C15H24ClN3O4S — CID 113269164

IUPACtert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C15H24ClN3O4S/c1-15(2,3)23-14(20)18-9-5-8-17-11-6-7-13(12(16)10-11)19-24(4,21)22/h6-7,10,17,19H,5,8-9H2,1-4H3,(H,18,20)
InChIKeyPGPNGAANMOKPQD-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate

tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate (PubChem CID 113269164) has the molecular formula C15H24ClN3O4S and a molecular weight of 377.89 g/mol. Its IUPAC name is tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
PubChem CID113269164
Molecular FormulaC15H24ClN3O4S
Molecular Weight377.89 g/mol
Exact Mass377.12
IUPAC Nametert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C15H24ClN3O4S/c1-15(2,3)23-14(20)18-9-5-8-17-11-6-7-13(12(16)10-11)19-24(4,21)22/h6-7,10,17,19H,5,8-9H2,1-4H3,(H,18,20)
InChIKeyPGPNGAANMOKPQD-UHFFFAOYSA-N
XLogP3.04
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.04
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

N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
CID 106675322
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tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
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tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
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tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
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tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
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CID 163658111
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate (CID 113269164) is tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate?
The InChIKey is PGPNGAANMOKPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O4S/c1-15(2,3)23-14(20)18-9-5-8-17-11-6-7-13(12(16)10-11)19-24(4,21)22/h6-7,10,17,19H,5,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate?
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate has a molecular weight of 377.89 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate is sourced from PubChem (CID 113269164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).