tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate

C19H29N3O6S — CID 176719503

IUPACtert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)C2CCCNCC2NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H29N3O6S/c1-12-8-9-16(17(13(12)2)22(24)25)29(26,27)15-7-6-10-20-11-14(15)21-18(23)28-19(3,4)5/h8-9,14-15,20H,6-7,10-11H2,1-5H3,(H,21,23)
InChIKeyNJWHNHKFGKFYQT-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate

tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate (PubChem CID 176719503) has the molecular formula C19H29N3O6S and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate
PubChem CID176719503
Molecular FormulaC19H29N3O6S
Molecular Weight427.52 g/mol
Exact Mass427.18
IUPAC Nametert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)C2CCCNCC2NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H29N3O6S/c1-12-8-9-16(17(13(12)2)22(24)25)29(26,27)15-7-6-10-20-11-14(15)21-18(23)28-19(3,4)5/h8-9,14-15,20H,6-7,10-11H2,1-5H3,(H,21,23)
InChIKeyNJWHNHKFGKFYQT-UHFFFAOYSA-N
XLogP2.63
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate (CID 176719503) is tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate is Cc1ccc(S(=O)(=O)C2CCCNCC2NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1C.
What is the InChIKey of tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate?
The InChIKey is NJWHNHKFGKFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6S/c1-12-8-9-16(17(13(12)2)22(24)25)29(26,27)15-7-6-10-20-11-14(15)21-18(23)28-19(3,4)5/h8-9,14-15,20H,6-7,10-11H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate?
tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate has a molecular weight of 427.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate is sourced from PubChem (CID 176719503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).