1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine

C25H29N5O4S — CID 175699954

IUPAC1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine
SMILESCCC1(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)C=CC=CN(C(C)(C)C)C1
InChIInChI=1S/C25H29N5O4S/c1-5-25(14-9-10-15-28(18-25)24(2,3)4)27-22-20-13-16-29(23(20)26-17-21(22)30(31)32)35(33,34)19-11-7-6-8-12-19/h6-17H,5,18H2,1-4H3,(H,26,27)
InChIKeyHMZVVTZFASWZIN-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.93
Rot. Bonds6

About 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine

1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine (PubChem CID 175699954) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine
PubChem CID175699954
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine
SMILESCCC1(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)C=CC=CN(C(C)(C)C)C1
InChIInChI=1S/C25H29N5O4S/c1-5-25(14-9-10-15-28(18-25)24(2,3)4)27-22-20-13-16-29(23(20)26-17-21(22)30(31)32)35(33,34)19-11-7-6-8-12-19/h6-17H,5,18H2,1-4H3,(H,26,27)
InChIKeyHMZVVTZFASWZIN-UHFFFAOYSA-N
XLogP4.93
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine (CID 175699954) is 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine is CCC1(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)C=CC=CN(C(C)(C)C)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is HMZVVTZFASWZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-5-25(14-9-10-15-28(18-25)24(2,3)4)27-22-20-13-16-29(23(20)26-17-21(22)30(31)32)35(33,34)19-11-7-6-8-12-19/h6-17H,5,18H2,1-4H3,(H,26,27).
What are the key properties of 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine?
1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 495.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 175699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).